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2- (4-Fluorophenyl) azepane

CAT: 0127-PC904975Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-PC904975Size:1 g
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CAS Number
168890-44-6
MDL Number
MFCD02663706
Purity
95%
Smiles
Fc1ccc(cc1)C2CCCCCN2
Storage Conditions
Store at 2-8°C

Chemical Information

2-(4-Fluorophenyl)azepane
CAS Number168890-44-6
PubChem CID3614397
IUPAC Name2-(4-fluorophenyl)azepane
Molecular FormulaC12H16FN
Molecular Weight193.26
XLogP2.6
Topological Polar Surface Area12
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count14
Formal Charge0
Complexity164
SMILES
C1CCC(NCC1)C2=CC=C(C=C2)F
InChI
InChI=1S/C12H16FN/c13-11-7-5-10(6-8-11)12-4-2-1-3-9-14-12/h5-8,12,14H,1-4,9H2
InChIKey
KYRNAJNHLFLGFP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-Fluorophenyl)azepane
CAS: 168890-44-6
CID: 3614397
Formula: C12H16FN
MW: 193.26
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight193.26
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass193.126677677
Monoisotopic Mass193.126677677
Topological Polar Surface Area12 Ų
Heavy Atom Count14
Formal Charge0
Complexity164
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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sc-3207952- (4-Fluorophenyl) azepane
IDC96050-013- (4-Fluorophenyl) azepane
HHC67934-014- (4-Fluorophenyl) azepane hydrochloride
sc-3047102- (2-Fluorophenyl) azepane
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