2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-methylaniline

C9H11F3N2 — CID 130699502

IUPAC2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-methylaniline
SMILESCc1cccc(N)c1[C@H](N)C(F)(F)F
InChIInChI=1S/C9H11F3N2/c1-5-3-2-4-6(13)7(5)8(14)9(10,11)12/h2-4,8H,13-14H2,1H3/t8-/m0/s1
InChIKeyWNOXXEZMJMNUON-QMMMGPOBSA-N
MW204.20 g/mol
LogP2.14
Rot. Bonds1

About 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-methylaniline

2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-methylaniline (PubChem CID 130699502) has the molecular formula C9H11F3N2 and a molecular weight of 204.20 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-methylaniline.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-methylaniline
PubChem CID130699502
Molecular FormulaC9H11F3N2
Molecular Weight204.20 g/mol
Exact Mass204.09
IUPAC Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-methylaniline
SMILESCc1cccc(N)c1[C@H](N)C(F)(F)F
InChIInChI=1S/C9H11F3N2/c1-5-3-2-4-6(13)7(5)8(14)9(10,11)12/h2-4,8H,13-14H2,1H3/t8-/m0/s1
InChIKeyWNOXXEZMJMNUON-QMMMGPOBSA-N
XLogP2.14
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-amino-2,2-dimethylpropyl]-3-methylaniline
CID 130723578
(1S)-1-(2,6-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171311616
2-(1-chloroethyl)-3-methylaniline
CID 174895936
2-[(1S)-1-aminoprop-2-enyl]-3-methylaniline
CID 130671812
(1S)-1-(2,3-dimethylphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 159492909
2-[(1S)-1-amino-2,2,2-trifluoroethyl]benzene-1,3-diol
CID 66510899
(2R,3R)-3-amino-3-(2,6-dimethylphenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171262249
2-(1-amino-2,2,2-trifluoroethyl)aniline
CID 55273211
2-[(1S)-1-amino-2,2-dimethylpropyl]-3-fluoroaniline
CID 130715208
1-[2-methyl-6-(trifluoromethyl)phenyl]ethanamine
CID 84671370
(1S)-2,2,2-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)ethanamine
CID 29276237
1-(2,6-dimethylphenyl)-2-fluoroethanamine
CID 130061517

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-methylaniline?
The IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-methylaniline (CID 130699502) is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-methylaniline.
What is the SMILES notation for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-methylaniline?
The canonical SMILES for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-methylaniline is Cc1cccc(N)c1[C@H](N)C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-methylaniline?
The InChIKey is WNOXXEZMJMNUON-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11F3N2/c1-5-3-2-4-6(13)7(5)8(14)9(10,11)12/h2-4,8H,13-14H2,1H3/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-methylaniline?
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-methylaniline has a molecular weight of 204.20 g/mol, XLogP of 2.14, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-methylaniline is sourced from PubChem (CID 130699502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).