4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine

C19H21F4NO — CID 150539730

IUPAC4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine
SMILESCC(C)C[C@H](C)COc1ccc(-c2ccncc2F)cc1C(F)(F)F
InChIInChI=1S/C19H21F4NO/c1-12(2)8-13(3)11-25-18-5-4-14(9-16(18)19(21,22)23)15-6-7-24-10-17(15)20/h4-7,9-10,12-13H,8,11H2,1-3H3/t13-/m0/s1
InChIKeyIFPQYJDIOPNGBF-ZDUSSCGKSA-N
MW355.38 g/mol
LogP5.97
Rot. Bonds6

About 4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine

4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine (PubChem CID 150539730) has the molecular formula C19H21F4NO and a molecular weight of 355.38 g/mol. Its IUPAC name is 4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine.

Molecular Properties

Compound Name4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine
PubChem CID150539730
Molecular FormulaC19H21F4NO
Molecular Weight355.38 g/mol
Exact Mass355.16
IUPAC Name4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine
SMILESCC(C)C[C@H](C)COc1ccc(-c2ccncc2F)cc1C(F)(F)F
InChIInChI=1S/C19H21F4NO/c1-12(2)8-13(3)11-25-18-5-4-14(9-16(18)19(21,22)23)15-6-7-24-10-17(15)20/h4-7,9-10,12-13H,8,11H2,1-3H3/t13-/m0/s1
InChIKeyIFPQYJDIOPNGBF-ZDUSSCGKSA-N
XLogP5.97
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.38
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-fluoropyridine
CID 152541991
2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine
CID 123296876
4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridine;methanamine
CID 145286303
4-[4-[(2R)-2,4-dimethylpentoxy]-3-fluorophenyl]-1-methylpyrazolo[3,4-b]pyridine
CID 145286257
4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-2-fluoropyridine
CID 163987326
4-methyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 145286224
methyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate
CID 146207931
2-(2,4-dimethylpentoxy)-5-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)pyridine
CID 144939879
5-[4-(7-fluoroquinolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
CID 118420541
(4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135282218
5-bromo-N-[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]furan-2-carboxamide
CID 138506505
propan-2-yl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate
CID 145286346

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine?
The IUPAC name of 4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine (CID 150539730) is 4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine.
What is the SMILES notation for 4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine?
The canonical SMILES for 4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine is CC(C)C[C@H](C)COc1ccc(-c2ccncc2F)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine?
The InChIKey is IFPQYJDIOPNGBF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21F4NO/c1-12(2)8-13(3)11-25-18-5-4-14(9-16(18)19(21,22)23)15-6-7-24-10-17(15)20/h4-7,9-10,12-13H,8,11H2,1-3H3/t13-/m0/s1.
What are the key properties of 4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine?
4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine has a molecular weight of 355.38 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine is sourced from PubChem (CID 150539730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).