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

C9H5ClF7N — CID 66512258

IUPAC(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)C(F)(F)F
InChIInChI=1S/C9H5ClF7N/c10-5-2-3(8(12,13)14)1-4(6(5)11)7(18)9(15,16)17/h1-2,7H,18H2/t7-/m0/s1
InChIKeyKKKWLSRANVQVLT-ZETCQYMHSA-N
MW295.59 g/mol
LogP4.06
Rot. Bonds1

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

(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine (PubChem CID 66512258) has the molecular formula C9H5ClF7N and a molecular weight of 295.59 g/mol. Its IUPAC name is (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
PubChem CID66512258
Molecular FormulaC9H5ClF7N
Molecular Weight295.59 g/mol
Exact Mass295.00
IUPAC Name(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)C(F)(F)F
InChIInChI=1S/C9H5ClF7N/c10-5-2-3(8(12,13)14)1-4(6(5)11)7(18)9(15,16)17/h1-2,7H,18H2/t7-/m0/s1
InChIKeyKKKWLSRANVQVLT-ZETCQYMHSA-N
XLogP4.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropan-1-ol
CID 171249463
(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethanamine;hydrochloride
CID 171228766
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171209181
methyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171249450
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313164
(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313797
methyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171242722
ethyl (3S)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoate
CID 171249452
(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171209187
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171228785
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]butan-2-ol;hydrochloride
CID 171263890
(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride
CID 171242729

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine (CID 66512258) is (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine is N[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)C(F)(F)F.
What is the InChIKey of (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine?
The InChIKey is KKKWLSRANVQVLT-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H5ClF7N/c10-5-2-3(8(12,13)14)1-4(6(5)11)7(18)9(15,16)17/h1-2,7H,18H2/t7-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine?
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine has a molecular weight of 295.59 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 66512258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).