2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine

C20H22F5NO — CID 123296876

IUPAC2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine
SMILESCC(C)CC(C)COc1ccc(-c2ccnc(C(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C20H22F5NO/c1-12(2)8-13(3)11-27-18-5-4-14(9-16(18)20(23,24)25)15-6-7-26-17(10-15)19(21)22/h4-7,9-10,12-13,19H,8,11H2,1-3H3
InChIKeyKKLKNHNCBCXSPX-UHFFFAOYSA-N
MW387.39 g/mol
LogP6.77
Rot. Bonds7

About 2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine

2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine (PubChem CID 123296876) has the molecular formula C20H22F5NO and a molecular weight of 387.39 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound Name2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine
PubChem CID123296876
Molecular FormulaC20H22F5NO
Molecular Weight387.39 g/mol
Exact Mass387.16
IUPAC Name2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine
SMILESCC(C)CC(C)COc1ccc(-c2ccnc(C(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C20H22F5NO/c1-12(2)8-13(3)11-27-18-5-4-14(9-16(18)20(23,24)25)15-6-7-26-17(10-15)19(21)22/h4-7,9-10,12-13,19H,8,11H2,1-3H3
InChIKeyKKLKNHNCBCXSPX-UHFFFAOYSA-N
XLogP6.77
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.39
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine
CID 150539730
2-cyclopentyl-N-[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]acetamide
CID 138506527
N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide
CID 146260399
N-[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 138506530
5-bromo-N-[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]furan-2-carboxamide
CID 138506505
5-chloro-4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-fluoropyridine
CID 152541991
4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-2-fluoropyridine
CID 163987326
2-(2,4-dimethylpentoxy)-5-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)pyridine
CID 144939879
methyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate
CID 146207931
propan-2-yl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate
CID 145286346
tert-butyl 4-[[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 137472260
tert-butyl carbamate;2-[2-(difluoromethyl)-4-pyridinyl]-5-(2,4-dimethylpentoxy)-4-methylpyridine
CID 144940027

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of 2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine (CID 123296876) is 2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for 2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for 2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine is CC(C)CC(C)COc1ccc(-c2ccnc(C(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of 2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine?
The InChIKey is KKLKNHNCBCXSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F5NO/c1-12(2)8-13(3)11-27-18-5-4-14(9-16(18)20(23,24)25)15-6-7-26-17(10-15)19(21)22/h4-7,9-10,12-13,19H,8,11H2,1-3H3.
What are the key properties of 2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine?
2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine has a molecular weight of 387.39 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 123296876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).