(1S)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethanamine

C12H16F3N — CID 66510224

IUPAC(1S)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethanamine
SMILESCC(C)(C)c1cccc([C@H](N)C(F)(F)F)c1
InChIInChI=1S/C12H16F3N/c1-11(2,3)9-6-4-5-8(7-9)10(16)12(13,14)15/h4-7,10H,16H2,1-3H3/t10-/m0/s1
InChIKeyBJLNKHJGNNSERA-JTQLQIEISA-N
MW231.26 g/mol
LogP3.55
Rot. Bonds1

About (1S)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethanamine

(1S)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethanamine (PubChem CID 66510224) has the molecular formula C12H16F3N and a molecular weight of 231.26 g/mol. Its IUPAC name is (1S)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethanamine
PubChem CID66510224
Molecular FormulaC12H16F3N
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Name(1S)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethanamine
SMILESCC(C)(C)c1cccc([C@H](N)C(F)(F)F)c1
InChIInChI=1S/C12H16F3N/c1-11(2,3)9-6-4-5-8(7-9)10(16)12(13,14)15/h4-7,10H,16H2,1-3H3/t10-/m0/s1
InChIKeyBJLNKHJGNNSERA-JTQLQIEISA-N
XLogP3.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-amino-2,2,2-trifluoroethyl)aniline
CID 55273208
2-N,2-N,2-trimethyl-1-[3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 79054171
3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol;hydrochloride
CID 171238998
(1S)-2,2,3,3,3-pentafluoro-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 171311708
2-methyl-2-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 115850671
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585
(1S)-2,2,2-trifluoro-1-(3-methylsulfonylphenyl)ethanamine;hydrochloride
CID 162344458
methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
CID 66511365
N-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]acetamide
CID 66510191
2,2-difluoro-1-(3-fluorophenyl)propan-1-amine
CID 84661885
(1S)-2,2,2-trifluoro-1-(3-pyridin-4-ylphenyl)ethanamine
CID 66511669
2,2,2-trifluoro-1-[3-(2-trimethylsilylethynyl)phenyl]ethanamine
CID 140822162

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethanamine (CID 66510224) is (1S)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethanamine is CC(C)(C)c1cccc([C@H](N)C(F)(F)F)c1.
What is the InChIKey of (1S)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethanamine?
The InChIKey is BJLNKHJGNNSERA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16F3N/c1-11(2,3)9-6-4-5-8(7-9)10(16)12(13,14)15/h4-7,10H,16H2,1-3H3/t10-/m0/s1.
What are the key properties of (1S)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethanamine?
(1S)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethanamine has a molecular weight of 231.26 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 66510224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).