2-[4-(2,4-difluorophenyl)phenyl]decane-1,1,1-triol

C22H28F2O3 — CID 172686688

IUPAC2-[4-(2,4-difluorophenyl)phenyl]decane-1,1,1-triol
SMILESCCCCCCCCC(c1ccc(-c2ccc(F)cc2F)cc1)C(O)(O)O
InChIInChI=1S/C22H28F2O3/c1-2-3-4-5-6-7-8-20(22(25,26)27)17-11-9-16(10-12-17)19-14-13-18(23)15-21(19)24/h9-15,20,25-27H,2-8H2,1H3
InChIKeyBCZVTWXSPILNDP-UHFFFAOYSA-N
MW378.46 g/mol
LogP5.10
Rot. Bonds10

About 2-[4-(2,4-difluorophenyl)phenyl]decane-1,1,1-triol

2-[4-(2,4-difluorophenyl)phenyl]decane-1,1,1-triol (PubChem CID 172686688) has the molecular formula C22H28F2O3 and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-[4-(2,4-difluorophenyl)phenyl]decane-1,1,1-triol.

Molecular Properties

Compound Name2-[4-(2,4-difluorophenyl)phenyl]decane-1,1,1-triol
PubChem CID172686688
Molecular FormulaC22H28F2O3
Molecular Weight378.46 g/mol
Exact Mass378.20
IUPAC Name2-[4-(2,4-difluorophenyl)phenyl]decane-1,1,1-triol
SMILESCCCCCCCCC(c1ccc(-c2ccc(F)cc2F)cc1)C(O)(O)O
InChIInChI=1S/C22H28F2O3/c1-2-3-4-5-6-7-8-20(22(25,26)27)17-11-9-16(10-12-17)19-14-13-18(23)15-21(19)24/h9-15,20,25-27H,2-8H2,1H3
InChIKeyBCZVTWXSPILNDP-UHFFFAOYSA-N
XLogP5.10
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.46
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 56633566
2-[4-(3,3-dimethoxydodecan-4-yl)phenyl]-1,3,5-trifluorobenzene
CID 151504192
2,4-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 165362771
1-[4-(1-bromoethyl)phenyl]-2,4-difluorobenzene
CID 21322621
1-(2,4-difluorophenyl)-N-methylundecan-2-amine
CID 64560625
1-(2,4-difluorophenyl)nonan-2-ol
CID 63902016
1-(2,4-difluorophenyl)decan-2-ol
CID 64559073
1-[4-(2,4,5-trifluorophenyl)phenyl]decoxymethanediol
CID 150976557
2-[1-fluoro-2-[3-fluoro-4-(4-fluorophenyl)phenyl]heptyl]naphthalene
CID 174415503
1-(4-fluorophenyl)dodecan-1-ol
CID 65426373
[(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 169018231
4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid
CID 158231755

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-difluorophenyl)phenyl]decane-1,1,1-triol?
The IUPAC name of 2-[4-(2,4-difluorophenyl)phenyl]decane-1,1,1-triol (CID 172686688) is 2-[4-(2,4-difluorophenyl)phenyl]decane-1,1,1-triol.
What is the SMILES notation for 2-[4-(2,4-difluorophenyl)phenyl]decane-1,1,1-triol?
The canonical SMILES for 2-[4-(2,4-difluorophenyl)phenyl]decane-1,1,1-triol is CCCCCCCCC(c1ccc(-c2ccc(F)cc2F)cc1)C(O)(O)O.
What is the InChIKey of 2-[4-(2,4-difluorophenyl)phenyl]decane-1,1,1-triol?
The InChIKey is BCZVTWXSPILNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2O3/c1-2-3-4-5-6-7-8-20(22(25,26)27)17-11-9-16(10-12-17)19-14-13-18(23)15-21(19)24/h9-15,20,25-27H,2-8H2,1H3.
What are the key properties of 2-[4-(2,4-difluorophenyl)phenyl]decane-1,1,1-triol?
2-[4-(2,4-difluorophenyl)phenyl]decane-1,1,1-triol has a molecular weight of 378.46 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluorophenyl)phenyl]decane-1,1,1-triol is sourced from PubChem (CID 172686688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).