3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol

C18H16F6O3 — CID 158005309

IUPAC3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol
SMILESCc1cc(C(=O)O)cc(C(F)(F)F)c1.Cc1cc(CO)cc(C(F)(F)F)c1
InChIInChI=1S/C9H7F3O2.C9H9F3O/c1-5-2-6(8(13)14)4-7(3-5)9(10,11)12;1-6-2-7(5-13)4-8(3-6)9(10,11)12/h2-4H,1H3,(H,13,14);2-4,13H,5H2,1H3
InChIKeyFEFIUSJCLOOHKU-UHFFFAOYSA-N
MW394.31 g/mol
LogP5.22
Rot. Bonds2

About 3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol

3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol (PubChem CID 158005309) has the molecular formula C18H16F6O3 and a molecular weight of 394.31 g/mol. Its IUPAC name is 3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol
PubChem CID158005309
Molecular FormulaC18H16F6O3
Molecular Weight394.31 g/mol
Exact Mass394.10
IUPAC Name3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol
SMILESCc1cc(C(=O)O)cc(C(F)(F)F)c1.Cc1cc(CO)cc(C(F)(F)F)c1
InChIInChI=1S/C9H7F3O2.C9H9F3O/c1-5-2-6(8(13)14)4-7(3-5)9(10,11)12;1-6-2-7(5-13)4-8(3-6)9(10,11)12/h2-4H,1H3,(H,13,14);2-4,13H,5H2,1H3
InChIKeyFEFIUSJCLOOHKU-UHFFFAOYSA-N
XLogP5.22
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.31
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[3-methyl-5-(trifluoromethyl)phenyl]methanol;piperidine-1-carboxylic acid
CID 162089686
1-bromo-3-methyl-5-(trifluoromethyl)benzene;3-methyl-5-(trifluoromethyl)benzoic acid
CID 160510157
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
3-methyl-5-(trifluoromethyl)benzamide
CID 2775571
N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717935
(2S)-2-(methylamino)-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoic acid
CID 170109977
1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfonylmethyl)benzene
CID 158352048
N-methoxy-N,3-dimethyl-5-(trifluoromethyl)benzamide
CID 58319295
3-[3-(hydroxymethyl)phenyl]-5-(trifluoromethyl)benzoic acid
CID 53225363
1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzene
CID 142829661
cyclopropyl-[3-methyl-5-(trifluoromethyl)phenyl]methanone
CID 168950566
3-methyl-N-propyl-5-(trifluoromethyl)benzamide
CID 71119889

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol?
The IUPAC name of 3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol (CID 158005309) is 3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for 3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for 3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol is Cc1cc(C(=O)O)cc(C(F)(F)F)c1.Cc1cc(CO)cc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol?
The InChIKey is FEFIUSJCLOOHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2.C9H9F3O/c1-5-2-6(8(13)14)4-7(3-5)9(10,11)12;1-6-2-7(5-13)4-8(3-6)9(10,11)12/h2-4H,1H3,(H,13,14);2-4,13H,5H2,1H3.
What are the key properties of 3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol?
3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol has a molecular weight of 394.31 g/mol, XLogP of 5.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 158005309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).