3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol

C28H20F6O3 — CID 162182546

IUPAC3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol
SMILESO=C(O)c1cccc(-c2ccc(C(F)(F)F)cc2)c1.OCc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C14H9F3O2.C14H11F3O/c15-14(16,17)12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(18)19;15-14(16,17)13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-18/h1-8H,(H,18,19);1-8,18H,9H2
InChIKeyZPFOVMUIZVVPPF-UHFFFAOYSA-N
MW518.45 g/mol
LogP7.94
Rot. Bonds4

About 3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol

3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol (PubChem CID 162182546) has the molecular formula C28H20F6O3 and a molecular weight of 518.45 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol
PubChem CID162182546
Molecular FormulaC28H20F6O3
Molecular Weight518.45 g/mol
Exact Mass518.13
IUPAC Name3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol
SMILESO=C(O)c1cccc(-c2ccc(C(F)(F)F)cc2)c1.OCc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C14H9F3O2.C14H11F3O/c15-14(16,17)12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(18)19;15-14(16,17)13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-18/h1-8H,(H,18,19);1-8,18H,9H2
InChIKeyZPFOVMUIZVVPPF-UHFFFAOYSA-N
XLogP7.94
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.45
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(hydroxymethyl)phenyl]-5-(trifluoromethyl)benzoic acid
CID 53225363
3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 94303681
3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
3-[3-(aminomethyl)phenyl]benzoic acid;hydrochloride
CID 138038044
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 67186153
methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 91113479
2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 118222623
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 68949773

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol?
The IUPAC name of 3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol (CID 162182546) is 3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol.
What is the SMILES notation for 3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol?
The canonical SMILES for 3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol is O=C(O)c1cccc(-c2ccc(C(F)(F)F)cc2)c1.OCc1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol?
The InChIKey is ZPFOVMUIZVVPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O2.C14H11F3O/c15-14(16,17)12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(18)19;15-14(16,17)13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-18/h1-8H,(H,18,19);1-8,18H,9H2.
What are the key properties of 3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol?
3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol has a molecular weight of 518.45 g/mol, XLogP of 7.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol is sourced from PubChem (CID 162182546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).