(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine

C12H15F4NO — CID 171227924

IUPAC(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine
SMILESCCC(C)[C@H](N)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C12H15F4NO/c1-3-7(2)11(17)8-4-5-10(9(13)6-8)18-12(14,15)16/h4-7,11H,3,17H2,1-2H3/t7?,11-/m0/s1
InChIKeyKIDGHSHYPNFLPZ-QRIDDKLISA-N
MW265.25 g/mol
LogP3.77
Rot. Bonds4

About (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine

(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine (PubChem CID 171227924) has the molecular formula C12H15F4NO and a molecular weight of 265.25 g/mol. Its IUPAC name is (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine
PubChem CID171227924
Molecular FormulaC12H15F4NO
Molecular Weight265.25 g/mol
Exact Mass265.11
IUPAC Name(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine
SMILESCCC(C)[C@H](N)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C12H15F4NO/c1-3-7(2)11(17)8-4-5-10(9(13)6-8)18-12(14,15)16/h4-7,11H,3,17H2,1-2H3/t7?,11-/m0/s1
InChIKeyKIDGHSHYPNFLPZ-QRIDDKLISA-N
XLogP3.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine
CID 118989596
(1S)-2,2-difluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171249160
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol
CID 171263562
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine
CID 171227894
(2R,3R)-3-amino-1,1,1-trifluoro-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-ol
CID 171263558
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
CID 171263557
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
(1S,2R)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol
CID 171263546
(R)-diethoxyphosphoryl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine
CID 171192259
(1S)-1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171221336
(1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine
CID 171311762
(1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride
CID 121361674

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine?
The IUPAC name of (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine (CID 171227924) is (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine?
The canonical SMILES for (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine is CCC(C)[C@H](N)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine?
The InChIKey is KIDGHSHYPNFLPZ-QRIDDKLISA-N. The full InChI is InChI=1S/C12H15F4NO/c1-3-7(2)11(17)8-4-5-10(9(13)6-8)18-12(14,15)16/h4-7,11H,3,17H2,1-2H3/t7?,11-/m0/s1.
What are the key properties of (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine?
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine has a molecular weight of 265.25 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine is sourced from PubChem (CID 171227924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).