(1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine

C9H9ClF3N — CID 66511493

IUPAC(1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine
SMILESCc1ccc([C@H](N)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H9ClF3N/c1-5-2-3-6(7(10)4-5)8(14)9(11,12)13/h2-4,8H,14H2,1H3/t8-/m0/s1
InChIKeyNYGCKHWJWBHSDY-QMMMGPOBSA-N
MW223.63 g/mol
LogP3.21
Rot. Bonds1

About (1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine

(1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine (PubChem CID 66511493) has the molecular formula C9H9ClF3N and a molecular weight of 223.63 g/mol. Its IUPAC name is (1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine
PubChem CID66511493
Molecular FormulaC9H9ClF3N
Molecular Weight223.63 g/mol
Exact Mass223.04
IUPAC Name(1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine
SMILESCc1ccc([C@H](N)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H9ClF3N/c1-5-2-3-6(7(10)4-5)8(14)9(11,12)13/h2-4,8H,14H2,1H3/t8-/m0/s1
InChIKeyNYGCKHWJWBHSDY-QMMMGPOBSA-N
XLogP3.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.63
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-amino-1-(2-chloro-4-methylphenyl)-2-methylpropan-2-ol
CID 147216936
4-(1-amino-2,2,2-trifluoroethyl)-3-chlorophenol
CID 77128281
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3-chloro-N,N-dimethylaniline
CID 131256078
1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 43561856
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171243758
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171250488
(1S)-1-(2-chloro-4-methylphenyl)ethanamine
CID 96956130
1-(2,5-dimethylphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 175668922
(1R)-1-(2-chloro-4-methylphenyl)-2-methylpropan-1-amine
CID 55273772
(1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine
CID 66510237
(1R)-2,2,2-trifluoro-1-(2,3,4-trichlorophenyl)ethanamine
CID 66512062
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-methylbenzonitrile
CID 66510993

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine (CID 66511493) is (1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine is Cc1ccc([C@H](N)C(F)(F)F)c(Cl)c1.
What is the InChIKey of (1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine?
The InChIKey is NYGCKHWJWBHSDY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9ClF3N/c1-5-2-3-6(7(10)4-5)8(14)9(11,12)13/h2-4,8H,14H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine?
(1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine has a molecular weight of 223.63 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 66511493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).