3-(1,1-difluorohexyl)-2-fluoro-6-[4-(4-octoxyphenyl)phenyl]pyridine

C31H38F3NO — CID 54306527

IUPAC3-(1,1-difluorohexyl)-2-fluoro-6-[4-(4-octoxyphenyl)phenyl]pyridine
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(C(F)(F)CCCCC)c(F)n3)cc2)cc1
InChIInChI=1S/C31H38F3NO/c1-3-5-7-8-9-11-23-36-27-18-16-25(17-19-27)24-12-14-26(15-13-24)29-21-20-28(30(32)35-29)31(33,34)22-10-6-4-2/h12-21H,3-11,22-23H2,1-2H3
InChIKeySHXNULDOASJSKS-UHFFFAOYSA-N
MW497.65 g/mol
LogP9.97
Rot. Bonds15

About 3-(1,1-difluorohexyl)-2-fluoro-6-[4-(4-octoxyphenyl)phenyl]pyridine

3-(1,1-difluorohexyl)-2-fluoro-6-[4-(4-octoxyphenyl)phenyl]pyridine (PubChem CID 54306527) has the molecular formula C31H38F3NO and a molecular weight of 497.65 g/mol. Its IUPAC name is 3-(1,1-difluorohexyl)-2-fluoro-6-[4-(4-octoxyphenyl)phenyl]pyridine.

Molecular Properties

Compound Name3-(1,1-difluorohexyl)-2-fluoro-6-[4-(4-octoxyphenyl)phenyl]pyridine
PubChem CID54306527
Molecular FormulaC31H38F3NO
Molecular Weight497.65 g/mol
Exact Mass497.29
IUPAC Name3-(1,1-difluorohexyl)-2-fluoro-6-[4-(4-octoxyphenyl)phenyl]pyridine
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(C(F)(F)CCCCC)c(F)n3)cc2)cc1
InChIInChI=1S/C31H38F3NO/c1-3-5-7-8-9-11-23-36-27-18-16-25(17-19-27)24-12-14-26(15-13-24)29-21-20-28(30(32)35-29)31(33,34)22-10-6-4-2/h12-21H,3-11,22-23H2,1-2H3
InChIKeySHXNULDOASJSKS-UHFFFAOYSA-N
XLogP9.97
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.65
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(1,1-difluorohexyl)-2-fluoro-6-[4-(4-octoxyphenyl)phenyl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(4-hexoxyphenyl)phenyl]benzene
CID 101067965
2-fluoro-3-octoxy-6-(4-octoxyphenyl)pyridine
CID 19046959
2,3-difluoro-5-(4-octoxyphenyl)pyrazine
CID 139612881
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine
CID 102122193
1-(1,1-difluorohexyl)-2,3-difluoro-4-[4-(3-fluoro-4-octoxyphenyl)phenyl]benzene
CID 101067968
1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene
CID 139992979
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluorohexyl)-2-fluoro-6-[4-(4-octoxyphenyl)phenyl]pyridine?
The IUPAC name of 3-(1,1-difluorohexyl)-2-fluoro-6-[4-(4-octoxyphenyl)phenyl]pyridine (CID 54306527) is 3-(1,1-difluorohexyl)-2-fluoro-6-[4-(4-octoxyphenyl)phenyl]pyridine.
What is the SMILES notation for 3-(1,1-difluorohexyl)-2-fluoro-6-[4-(4-octoxyphenyl)phenyl]pyridine?
The canonical SMILES for 3-(1,1-difluorohexyl)-2-fluoro-6-[4-(4-octoxyphenyl)phenyl]pyridine is CCCCCCCCOc1ccc(-c2ccc(-c3ccc(C(F)(F)CCCCC)c(F)n3)cc2)cc1.
What is the InChIKey of 3-(1,1-difluorohexyl)-2-fluoro-6-[4-(4-octoxyphenyl)phenyl]pyridine?
The InChIKey is SHXNULDOASJSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3NO/c1-3-5-7-8-9-11-23-36-27-18-16-25(17-19-27)24-12-14-26(15-13-24)29-21-20-28(30(32)35-29)31(33,34)22-10-6-4-2/h12-21H,3-11,22-23H2,1-2H3.
What are the key properties of 3-(1,1-difluorohexyl)-2-fluoro-6-[4-(4-octoxyphenyl)phenyl]pyridine?
3-(1,1-difluorohexyl)-2-fluoro-6-[4-(4-octoxyphenyl)phenyl]pyridine has a molecular weight of 497.65 g/mol, XLogP of 9.97, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluorohexyl)-2-fluoro-6-[4-(4-octoxyphenyl)phenyl]pyridine is sourced from PubChem (CID 54306527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).