S 2101

CAT: 0926-PZB26236-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-PZB26236-01Size:25 mg

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CAS Number

1239262-36-2

Smiles

C1C (C1N) C2=C (C (=CC (=C2) F) F) OCC3=CC=CC=C3.Cl

Molecular Formula

C16H16ClF2NO

Molecular Weight

311.75 g/mol

Controlled

Chemical Information

(1R,2S)-2-(3,5-Difluoro-2-phenylmethoxyphenyl)cyclopropan-1-amine;hydrochloride

CAS Number	1239262-36-2
PubChem CID	121513887
IUPAC Name	trans-(1R,2S)-2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropan-1-amine;hydrochloride
Molecular Formula	C16H16ClF2NO
Molecular Weight	311.75
Topological Polar Surface Area	35.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	21
Formal Charge	0
Complexity	322

SMILES

C1[C@H]([C@@H]1N)C2=C(C(=CC(=C2)F)F)OCC3=CC=CC=C3.Cl

InChI

InChI=1S/C16H15F2NO.ClH/c17-11-6-13(12-8-15(12)19)16(14(18)7-11)20-9-10-4-2-1-3-5-10;/h1-7,12,15H,8-9,19H2;1H/t12-,15+;/m0./s1

InChIKey

CTSUZAFTJVLOIX-SBKWZQTDSA-N

Chemical Structure

2D Structure

CAS: 1239262-36-2

CID: 121513887

Formula: C16H16ClF2NO

MW: 311.75

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	311.75
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	311.0888482
Monoisotopic Mass	311.0888482
Topological Polar Surface Area	35.3 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	322
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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