(1S)-3-methyl-1-(2,4,6-trifluorophenyl)butan-1-amine

C11H14F3N — CID 28501623

IUPAC(1S)-3-methyl-1-(2,4,6-trifluorophenyl)butan-1-amine
SMILESCC(C)C[C@H](N)c1c(F)cc(F)cc1F
InChIInChI=1S/C11H14F3N/c1-6(2)3-10(15)11-8(13)4-7(12)5-9(11)14/h4-6,10H,3,15H2,1-2H3/t10-/m0/s1
InChIKeyPVSGTLHTWPXXKM-JTQLQIEISA-N
MW217.23 g/mol
LogP3.15
Rot. Bonds3

About (1S)-3-methyl-1-(2,4,6-trifluorophenyl)butan-1-amine

(1S)-3-methyl-1-(2,4,6-trifluorophenyl)butan-1-amine (PubChem CID 28501623) has the molecular formula C11H14F3N and a molecular weight of 217.23 g/mol. Its IUPAC name is (1S)-3-methyl-1-(2,4,6-trifluorophenyl)butan-1-amine.

Molecular Properties

Compound Name(1S)-3-methyl-1-(2,4,6-trifluorophenyl)butan-1-amine
PubChem CID28501623
Molecular FormulaC11H14F3N
Molecular Weight217.23 g/mol
Exact Mass217.11
IUPAC Name(1S)-3-methyl-1-(2,4,6-trifluorophenyl)butan-1-amine
SMILESCC(C)C[C@H](N)c1c(F)cc(F)cc1F
InChIInChI=1S/C11H14F3N/c1-6(2)3-10(15)11-8(13)4-7(12)5-9(11)14/h4-6,10H,3,15H2,1-2H3/t10-/m0/s1
InChIKeyPVSGTLHTWPXXKM-JTQLQIEISA-N
XLogP3.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(1R)-1-amino-3-methylbutyl]-3,5-difluorophenol;hydrochloride
CID 171256551
(1R)-1-(4-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 131315667
(1R)-1-(2,4,6-trifluorophenyl)propan-1-amine;hydrochloride
CID 171204882
(1R)-2-methoxy-1-(2,4,6-trifluorophenyl)ethanamine
CID 131142487
(1S)-2-methoxy-1-(2,4,6-trifluorophenyl)ethanamine
CID 130731385
(2S)-2-amino-2-(2,4,6-trifluorophenyl)ethanol;hydrochloride
CID 171204906
(1R)-1-(2,4,6-trifluorophenyl)butane-1,4-diamine
CID 171204878
(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171216131
2-methyl-1-(2,4,6-trifluorophenyl)propan-1-amine
CID 43198662
(1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171224460
(1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209954
(1R)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-en-1-amine;hydrochloride
CID 171204902

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-1-(2,4,6-trifluorophenyl)butan-1-amine?
The IUPAC name of (1S)-3-methyl-1-(2,4,6-trifluorophenyl)butan-1-amine (CID 28501623) is (1S)-3-methyl-1-(2,4,6-trifluorophenyl)butan-1-amine.
What is the SMILES notation for (1S)-3-methyl-1-(2,4,6-trifluorophenyl)butan-1-amine?
The canonical SMILES for (1S)-3-methyl-1-(2,4,6-trifluorophenyl)butan-1-amine is CC(C)C[C@H](N)c1c(F)cc(F)cc1F.
What is the InChIKey of (1S)-3-methyl-1-(2,4,6-trifluorophenyl)butan-1-amine?
The InChIKey is PVSGTLHTWPXXKM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14F3N/c1-6(2)3-10(15)11-8(13)4-7(12)5-9(11)14/h4-6,10H,3,15H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-3-methyl-1-(2,4,6-trifluorophenyl)butan-1-amine?
(1S)-3-methyl-1-(2,4,6-trifluorophenyl)butan-1-amine has a molecular weight of 217.23 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-1-(2,4,6-trifluorophenyl)butan-1-amine is sourced from PubChem (CID 28501623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).