(2S)-1-[4-(3-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine

C19H22F4N2O — CID 118429714

IUPAC(2S)-1-[4-(3-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccncc2F)cc1C(F)(F)F
InChIInChI=1S/C19H22F4N2O/c1-12(2)9-18(3,24)11-26-17-5-4-13(8-15(17)19(21,22)23)14-6-7-25-10-16(14)20/h4-8,10,12H,9,11,24H2,1-3H3/t18-/m0/s1
InChIKeyOIQWKZIEKGGAEW-SFHVURJKSA-N
MW370.39 g/mol
LogP5.05
Rot. Bonds6

About (2S)-1-[4-(3-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine

(2S)-1-[4-(3-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine (PubChem CID 118429714) has the molecular formula C19H22F4N2O and a molecular weight of 370.39 g/mol. Its IUPAC name is (2S)-1-[4-(3-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[4-(3-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
PubChem CID118429714
Molecular FormulaC19H22F4N2O
Molecular Weight370.39 g/mol
Exact Mass370.17
IUPAC Name(2S)-1-[4-(3-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccncc2F)cc1C(F)(F)F
InChIInChI=1S/C19H22F4N2O/c1-12(2)9-18(3,24)11-26-17-5-4-13(8-15(17)19(21,22)23)14-6-7-25-10-16(14)20/h4-8,10,12H,9,11,24H2,1-3H3/t18-/m0/s1
InChIKeyOIQWKZIEKGGAEW-SFHVURJKSA-N
XLogP5.05
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.39
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[4-(3-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine (CID 118429714) is (2S)-1-[4-(3-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[4-(3-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[4-(3-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1ccc(-c2ccncc2F)cc1C(F)(F)F.
What is the InChIKey of (2S)-1-[4-(3-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The InChIKey is OIQWKZIEKGGAEW-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22F4N2O/c1-12(2)9-18(3,24)11-26-17-5-4-13(8-15(17)19(21,22)23)14-6-7-25-10-16(14)20/h4-8,10,12H,9,11,24H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-1-[4-(3-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[4-(3-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine has a molecular weight of 370.39 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118429714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).