CRAC intermediate 2

CAT: 0127-BUP11097-02Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP11097-02Size:100 mg

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CAS Number

123066-64-8

Purity

=98%

Smiles

NC1=CC=C(C=C1)N1N=C(C=C1C(F)(F)F)C(F)(F)F

Chemical Information

4-(3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl)aniline

CAS Number	123066-64-8
PubChem CID	2740668
IUPAC Name	4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline
Molecular Formula	C11H7F6N3
Molecular Weight	295.18
XLogP	3.1
Topological Polar Surface Area	43.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	1
Heavy Atom Count	20
Formal Charge	0
Complexity	334

SMILES

C1=CC(=CC=C1N)N2C(=CC(=N2)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C11H7F6N3/c12-10(13,14)8-5-9(11(15,16)17)20(19-8)7-3-1-6(18)2-4-7/h1-5H,18H2

InChIKey

XOXBUERZFCPKDR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 123066-64-8

CID: 2740668

Formula: C11H7F6N3

MW: 295.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	295.18
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	1
Exact Mass	295.05441621
Monoisotopic Mass	295.05441621
Topological Polar Surface Area	43.8 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	334
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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