(1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine

C8H6ClF4N — CID 56971915

IUPAC(1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1ccc(Cl)c(F)c1)C(F)(F)F
InChIInChI=1S/C8H6ClF4N/c9-5-2-1-4(3-6(5)10)7(14)8(11,12)13/h1-3,7H,14H2/t7-/m0/s1
InChIKeyRLCKYRNKLNGOCY-ZETCQYMHSA-N
MW227.59 g/mol
LogP3.04
Rot. Bonds1

About (1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine

(1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine (PubChem CID 56971915) has the molecular formula C8H6ClF4N and a molecular weight of 227.59 g/mol. Its IUPAC name is (1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine
PubChem CID56971915
Molecular FormulaC8H6ClF4N
Molecular Weight227.59 g/mol
Exact Mass227.01
IUPAC Name(1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1ccc(Cl)c(F)c1)C(F)(F)F
InChIInChI=1S/C8H6ClF4N/c9-5-2-1-4(3-6(5)10)7(14)8(11,12)13/h1-3,7H,14H2/t7-/m0/s1
InChIKeyRLCKYRNKLNGOCY-ZETCQYMHSA-N
XLogP3.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.59
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-(4-chloro-3-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 130974244
(1R)-1-(4-chloro-3-fluorophenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171249553
(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512002
(1S)-1-[4-(difluoromethyl)-3-fluorophenyl]-2,2,2-trifluoroethanamine
CID 66511140
(1R)-1-(4-chloro-3-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171209449
(4-chloro-3-fluorophenyl)-(3,4-difluorophenyl)methanamine
CID 114025088
(4-chloro-3-fluorophenyl)-(3,4-dichlorophenyl)methanamine
CID 107991698
2-amino-2-(4-chloro-3-fluorophenyl)ethanol;hydrochloride
CID 71757971
(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171251448
(1S,3S)-3-amino-1-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237169
(1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine
CID 56971921
(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine
CID 56971920

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine (CID 56971915) is (1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine is N[C@@H](c1ccc(Cl)c(F)c1)C(F)(F)F.
What is the InChIKey of (1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine?
The InChIKey is RLCKYRNKLNGOCY-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H6ClF4N/c9-5-2-1-4(3-6(5)10)7(14)8(11,12)13/h1-3,7H,14H2/t7-/m0/s1.
What are the key properties of (1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine?
(1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine has a molecular weight of 227.59 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 56971915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).