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

C9H6ClF6N — CID 66512014

IUPAC(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1cc(Cl)cc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C9H6ClF6N/c10-6-2-4(7(17)9(14,15)16)1-5(3-6)8(11,12)13/h1-3,7H,17H2/t7-/m0/s1
InChIKeyOOWCDSGTROBVMN-ZETCQYMHSA-N
MW277.60 g/mol
LogP3.92
Rot. Bonds1

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

(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine (PubChem CID 66512014) has the molecular formula C9H6ClF6N and a molecular weight of 277.60 g/mol. Its IUPAC name is (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
PubChem CID66512014
Molecular FormulaC9H6ClF6N
Molecular Weight277.60 g/mol
Exact Mass277.01
IUPAC Name(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1cc(Cl)cc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C9H6ClF6N/c10-6-2-4(7(17)9(14,15)16)1-5(3-6)8(11,12)13/h1-3,7H,17H2/t7-/m0/s1
InChIKeyOOWCDSGTROBVMN-ZETCQYMHSA-N
XLogP3.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.60
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171244734
(2S)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol
CID 66514953
(2R)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol
CID 66514954
(3S)-3-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoropropan-1-ol;hydrochloride
CID 171251476
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoroethanamine
CID 131306985
(2R)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171234964
(1S)-1-(3-bromo-5-chlorophenyl)-2,2,2-trifluoroethanamine
CID 130692112
(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171215302
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine
CID 171234941
(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171271401
(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]butan-1-amine
CID 170896665
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171234933

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine (CID 66512014) is (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine is N[C@@H](c1cc(Cl)cc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine?
The InChIKey is OOWCDSGTROBVMN-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H6ClF6N/c10-6-2-4(7(17)9(14,15)16)1-5(3-6)8(11,12)13/h1-3,7H,17H2/t7-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine?
(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine has a molecular weight of 277.60 g/mol, XLogP of 3.92, 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-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 66512014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).