3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid

C9H6ClF3O3 — CID 67041821

IUPAC3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid
SMILESCOc1c(Cl)cc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C9H6ClF3O3/c1-16-7-5(9(11,12)13)2-4(8(14)15)3-6(7)10/h2-3H,1H3,(H,14,15)
InChIKeyJDVPVUPAFTXQDR-UHFFFAOYSA-N
MW254.59 g/mol
LogP3.07
Rot. Bonds2

About 3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid

3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid (PubChem CID 67041821) has the molecular formula C9H6ClF3O3 and a molecular weight of 254.59 g/mol. Its IUPAC name is 3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid
PubChem CID67041821
Molecular FormulaC9H6ClF3O3
Molecular Weight254.59 g/mol
Exact Mass254.00
IUPAC Name3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid
SMILESCOc1c(Cl)cc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C9H6ClF3O3/c1-16-7-5(9(11,12)13)2-4(8(14)15)3-6(7)10/h2-3H,1H3,(H,14,15)
InChIKeyJDVPVUPAFTXQDR-UHFFFAOYSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.59
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-[[3-chloro-4-methoxy-5-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylic acid
CID 67041574
3-chloro-4-methoxy-5-(trifluoromethyl)aniline
CID 131188893
4-bromo-3-chloro-5-(trifluoromethyl)benzoic acid
CID 171001263
3-chloro-4-methoxy-5-propan-2-ylbenzoic acid
CID 117329554
2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117479208
4-amino-4-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 117496404
2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]-2-oxoacetic acid
CID 117454085
1-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 170996803
methyl 3,4-dichloro-5-(trifluoromethyl)benzoate
CID 167314119
4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid
CID 59002552
3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propan-1-ol
CID 117425053
2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 117454100

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid (CID 67041821) is 3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid is COc1c(Cl)cc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid?
The InChIKey is JDVPVUPAFTXQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O3/c1-16-7-5(9(11,12)13)2-4(8(14)15)3-6(7)10/h2-3H,1H3,(H,14,15).
What are the key properties of 3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid?
3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid has a molecular weight of 254.59 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 67041821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).