(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2,2,2-trifluoroethanamine;hydrochloride

C9H9Cl2F4N — CID 171249436

IUPAC(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2,2,2-trifluoroethanamine;hydrochloride
SMILESCc1ccc(Cl)c([C@H](N)C(F)(F)F)c1F.Cl
InChIInChI=1S/C9H8ClF4N.ClH/c1-4-2-3-5(10)6(7(4)11)8(15)9(12,13)14;/h2-3,8H,15H2,1H3;1H/t8-;/m0./s1
InChIKeyPYEDIUYKQYWDDN-QRPNPIFTSA-N
MW278.08 g/mol
LogP3.77
Rot. Bonds1

About (1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2,2,2-trifluoroethanamine;hydrochloride

(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2,2,2-trifluoroethanamine;hydrochloride (PubChem CID 171249436) has the molecular formula C9H9Cl2F4N and a molecular weight of 278.08 g/mol. Its IUPAC name is (1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2,2,2-trifluoroethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2,2,2-trifluoroethanamine;hydrochloride
PubChem CID171249436
Molecular FormulaC9H9Cl2F4N
Molecular Weight278.08 g/mol
Exact Mass277.00
IUPAC Name(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2,2,2-trifluoroethanamine;hydrochloride
SMILESCc1ccc(Cl)c([C@H](N)C(F)(F)F)c1F.Cl
InChIInChI=1S/C9H8ClF4N.ClH/c1-4-2-3-5(10)6(7(4)11)8(15)9(12,13)14;/h2-3,8H,15H2,1H3;1H/t8-;/m0./s1
InChIKeyPYEDIUYKQYWDDN-QRPNPIFTSA-N
XLogP3.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.08
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171249442
(1R)-2,2,2-trifluoro-1-(2,3,6-trichlorophenyl)ethanamine;hydrochloride
CID 171243893
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3-chloro-6-fluorophenol;hydrochloride
CID 171253460
(2R)-2-amino-2-(6-chloro-2-fluoro-3-methylphenyl)acetonitrile
CID 130695932
(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209149
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-6-chloro-3-fluorophenol;hydrochloride
CID 171255856
(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)pentan-1-amine;hydrochloride
CID 171209145
methyl (2S)-2-amino-2-(6-chloro-2-fluoro-3-methylphenyl)acetate;hydrochloride
CID 171209172
(S)-(6-chloro-2-fluoro-3-methylphenyl)-cyclohexylmethanamine;hydrochloride
CID 171228747
(3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171251594
(1R,2S)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-2-ol
CID 131407763
(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-2-cyclopropylethanamine
CID 131293734

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2,2,2-trifluoroethanamine;hydrochloride?
The IUPAC name of (1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2,2,2-trifluoroethanamine;hydrochloride (CID 171249436) is (1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2,2,2-trifluoroethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2,2,2-trifluoroethanamine;hydrochloride?
The canonical SMILES for (1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2,2,2-trifluoroethanamine;hydrochloride is Cc1ccc(Cl)c([C@H](N)C(F)(F)F)c1F.Cl.
What is the InChIKey of (1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2,2,2-trifluoroethanamine;hydrochloride?
The InChIKey is PYEDIUYKQYWDDN-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H8ClF4N.ClH/c1-4-2-3-5(10)6(7(4)11)8(15)9(12,13)14;/h2-3,8H,15H2,1H3;1H/t8-;/m0./s1.
What are the key properties of (1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2,2,2-trifluoroethanamine;hydrochloride?
(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2,2,2-trifluoroethanamine;hydrochloride has a molecular weight of 278.08 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6-chloro-2-fluoro-3-methylphenyl)-2,2,2-trifluoroethanamine;hydrochloride is sourced from PubChem (CID 171249436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).