(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine

C12H15F4N — CID 171227323

IUPAC(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
SMILESCC(C)C[C@H](N)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C12H15F4N/c1-7(2)6-10(17)11-8(12(14,15)16)4-3-5-9(11)13/h3-5,7,10H,6,17H2,1-2H3/t10-/m0/s1
InChIKeyLABTYDJPFRKCLO-JTQLQIEISA-N
MW249.25 g/mol
LogP3.89
Rot. Bonds3

About (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine

(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine (PubChem CID 171227323) has the molecular formula C12H15F4N and a molecular weight of 249.25 g/mol. Its IUPAC name is (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
PubChem CID171227323
Molecular FormulaC12H15F4N
Molecular Weight249.25 g/mol
Exact Mass249.11
IUPAC Name(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
SMILESCC(C)C[C@H](N)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C12H15F4N/c1-7(2)6-10(17)11-8(12(14,15)16)4-3-5-9(11)13/h3-5,7,10H,6,17H2,1-2H3/t10-/m0/s1
InChIKeyLABTYDJPFRKCLO-JTQLQIEISA-N
XLogP3.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171227351
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171227313
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171227307
2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanol
CID 77129940
(1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine
CID 171227329
(3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propan-1-ol
CID 171227356
(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171216131
(3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanenitrile
CID 131439359
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
CID 171227347
(1S)-2,2-difluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethanamine
CID 131585699
(1R,2S)-1-amino-1-[2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride
CID 171263388
(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171230236

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
The IUPAC name of (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine (CID 171227323) is (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
The canonical SMILES for (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine is CC(C)C[C@H](N)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
The InChIKey is LABTYDJPFRKCLO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15F4N/c1-7(2)6-10(17)11-8(12(14,15)16)4-3-5-9(11)13/h3-5,7,10H,6,17H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine has a molecular weight of 249.25 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine is sourced from PubChem (CID 171227323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).