1-[4-(2,4,5-trifluorophenyl)phenyl]decoxymethanediol

C23H29F3O3 — CID 150976557

IUPAC1-[4-(2,4,5-trifluorophenyl)phenyl]decoxymethanediol
SMILESCCCCCCCCCC(OC(O)O)c1ccc(-c2cc(F)c(F)cc2F)cc1
InChIInChI=1S/C23H29F3O3/c1-2-3-4-5-6-7-8-9-22(29-23(27)28)17-12-10-16(11-13-17)18-14-20(25)21(26)15-19(18)24/h10-15,22-23,27-28H,2-9H2,1H3
InChIKeyLPFHJNBROUVMDU-UHFFFAOYSA-N
MW410.48 g/mol
LogP6.24
Rot. Bonds12

About 1-[4-(2,4,5-trifluorophenyl)phenyl]decoxymethanediol

1-[4-(2,4,5-trifluorophenyl)phenyl]decoxymethanediol (PubChem CID 150976557) has the molecular formula C23H29F3O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-[4-(2,4,5-trifluorophenyl)phenyl]decoxymethanediol.

Molecular Properties

Compound Name1-[4-(2,4,5-trifluorophenyl)phenyl]decoxymethanediol
PubChem CID150976557
Molecular FormulaC23H29F3O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name1-[4-(2,4,5-trifluorophenyl)phenyl]decoxymethanediol
SMILESCCCCCCCCCC(OC(O)O)c1ccc(-c2cc(F)c(F)cc2F)cc1
InChIInChI=1S/C23H29F3O3/c1-2-3-4-5-6-7-8-9-22(29-23(27)28)17-12-10-16(11-13-17)18-14-20(25)21(26)15-19(18)24/h10-15,22-23,27-28H,2-9H2,1H3
InChIKeyLPFHJNBROUVMDU-UHFFFAOYSA-N
XLogP6.24
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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1-(3-fluoro-4-methoxyphenyl)undecan-1-ol
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1-(4-bromo-3-fluorophenyl)nonan-1-ol
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1-(3-chloro-4-fluorophenyl)nonan-1-ol
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2,5-difluoro-4-[4-(4-octylphenyl)phenyl]phenol
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4-decan-3-yl-1,2-difluorobenzene
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1-(2,4,6-trifluorophenyl)tetradecan-5-yloxymethanediol
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4-[1-[4-(4-fluorophenyl)-3-methylphenoxy]heptyl]benzamide
CID 141128283
[(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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4,5-trifluorophenyl)phenyl]decoxymethanediol?
The IUPAC name of 1-[4-(2,4,5-trifluorophenyl)phenyl]decoxymethanediol (CID 150976557) is 1-[4-(2,4,5-trifluorophenyl)phenyl]decoxymethanediol.
What is the SMILES notation for 1-[4-(2,4,5-trifluorophenyl)phenyl]decoxymethanediol?
The canonical SMILES for 1-[4-(2,4,5-trifluorophenyl)phenyl]decoxymethanediol is CCCCCCCCCC(OC(O)O)c1ccc(-c2cc(F)c(F)cc2F)cc1.
What is the InChIKey of 1-[4-(2,4,5-trifluorophenyl)phenyl]decoxymethanediol?
The InChIKey is LPFHJNBROUVMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3O3/c1-2-3-4-5-6-7-8-9-22(29-23(27)28)17-12-10-16(11-13-17)18-14-20(25)21(26)15-19(18)24/h10-15,22-23,27-28H,2-9H2,1H3.
What are the key properties of 1-[4-(2,4,5-trifluorophenyl)phenyl]decoxymethanediol?
1-[4-(2,4,5-trifluorophenyl)phenyl]decoxymethanediol has a molecular weight of 410.48 g/mol, XLogP of 6.24, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4,5-trifluorophenyl)phenyl]decoxymethanediol is sourced from PubChem (CID 150976557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).