(1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine

C11H10F7N — CID 171227329

IUPAC(1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine
SMILESN[C@@H](CCC(F)(F)F)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C11H10F7N/c12-7-3-1-2-6(11(16,17)18)9(7)8(19)4-5-10(13,14)15/h1-3,8H,4-5,19H2/t8-/m0/s1
InChIKeyIMXAUJYGUVZROD-QMMMGPOBSA-N
MW289.19 g/mol
LogP4.19
Rot. Bonds3

About (1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine

(1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine (PubChem CID 171227329) has the molecular formula C11H10F7N and a molecular weight of 289.19 g/mol. Its IUPAC name is (1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name(1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine
PubChem CID171227329
Molecular FormulaC11H10F7N
Molecular Weight289.19 g/mol
Exact Mass289.07
IUPAC Name(1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine
SMILESN[C@@H](CCC(F)(F)F)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C11H10F7N/c12-7-3-1-2-6(11(16,17)18)9(7)8(19)4-5-10(13,14)15/h1-3,8H,4-5,19H2/t8-/m0/s1
InChIKeyIMXAUJYGUVZROD-QMMMGPOBSA-N
XLogP4.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171227307
(3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propan-1-ol
CID 171227356
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171227351
2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanol
CID 77129940
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride
CID 171227345
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171227313
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171227323
(3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanenitrile
CID 131439359
(1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171235772
(1S)-2,2-difluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethanamine
CID 131585699
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
CID 171227347
(1R)-2,2-difluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171242250

Frequently Asked Questions

What is the IUPAC name of (1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine?
The IUPAC name of (1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine (CID 171227329) is (1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine.
What is the SMILES notation for (1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine?
The canonical SMILES for (1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine is N[C@@H](CCC(F)(F)F)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of (1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine?
The InChIKey is IMXAUJYGUVZROD-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10F7N/c12-7-3-1-2-6(11(16,17)18)9(7)8(19)4-5-10(13,14)15/h1-3,8H,4-5,19H2/t8-/m0/s1.
What are the key properties of (1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine?
(1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine has a molecular weight of 289.19 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine is sourced from PubChem (CID 171227329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).