(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoroethanamine

C9H7ClF5N — CID 131306985

IUPAC(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoroethanamine
SMILESN[C@@H](c1cc(Cl)cc(C(F)(F)F)c1)C(F)F
InChIInChI=1S/C9H7ClF5N/c10-6-2-4(7(16)8(11)12)1-5(3-6)9(13,14)15/h1-3,7-8H,16H2/t7-/m0/s1
InChIKeyYBHLCDMXOJOKJO-ZETCQYMHSA-N
MW259.61 g/mol
LogP3.62
Rot. Bonds2

About (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoroethanamine

(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoroethanamine (PubChem CID 131306985) has the molecular formula C9H7ClF5N and a molecular weight of 259.61 g/mol. Its IUPAC name is (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoroethanamine.

Molecular Properties

Compound Name(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoroethanamine
PubChem CID131306985
Molecular FormulaC9H7ClF5N
Molecular Weight259.61 g/mol
Exact Mass259.02
IUPAC Name(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoroethanamine
SMILESN[C@@H](c1cc(Cl)cc(C(F)(F)F)c1)C(F)F
InChIInChI=1S/C9H7ClF5N/c10-6-2-4(7(16)8(11)12)1-5(3-6)9(13,14)15/h1-3,7-8H,16H2/t7-/m0/s1
InChIKeyYBHLCDMXOJOKJO-ZETCQYMHSA-N
XLogP3.62
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.61
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171271401
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512014
(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171244734
(1S)-1-(3,5-dichlorophenyl)-2,2-difluoroethanamine;hydrochloride
CID 171247214
(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171271413
(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
CID 171271415
(2S)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol
CID 66514953
(2R)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol
CID 66514954
(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171215302
(2R)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171234964
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine
CID 171234941
(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]butan-1-amine
CID 170896665

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoroethanamine?
The IUPAC name of (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoroethanamine (CID 131306985) is (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoroethanamine.
What is the SMILES notation for (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoroethanamine?
The canonical SMILES for (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoroethanamine is N[C@@H](c1cc(Cl)cc(C(F)(F)F)c1)C(F)F.
What is the InChIKey of (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoroethanamine?
The InChIKey is YBHLCDMXOJOKJO-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H7ClF5N/c10-6-2-4(7(16)8(11)12)1-5(3-6)9(13,14)15/h1-3,7-8H,16H2/t7-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoroethanamine?
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoroethanamine has a molecular weight of 259.61 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoroethanamine is sourced from PubChem (CID 131306985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).