2-(chloromethyl)-5-(trifluoromethyl)benzoic acid

C9H6ClF3O2 — CID 91883386

IUPAC2-(chloromethyl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1CCl
InChIInChI=1S/C9H6ClF3O2/c10-4-5-1-2-6(9(11,12)13)3-7(5)8(14)15/h1-3H,4H2,(H,14,15)
InChIKeyDMTBCCMLHKTAMB-UHFFFAOYSA-N
MW238.59 g/mol
LogP3.14
Rot. Bonds2

About 2-(chloromethyl)-5-(trifluoromethyl)benzoic acid

2-(chloromethyl)-5-(trifluoromethyl)benzoic acid (PubChem CID 91883386) has the molecular formula C9H6ClF3O2 and a molecular weight of 238.59 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(chloromethyl)-5-(trifluoromethyl)benzoic acid
PubChem CID91883386
Molecular FormulaC9H6ClF3O2
Molecular Weight238.59 g/mol
Exact Mass238.00
IUPAC Name2-(chloromethyl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1CCl
InChIInChI=1S/C9H6ClF3O2/c10-4-5-1-2-6(9(11,12)13)3-7(5)8(14)15/h1-3H,4H2,(H,14,15)
InChIKeyDMTBCCMLHKTAMB-UHFFFAOYSA-N
XLogP3.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.59
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(formamidomethyl)-5-(trifluoromethyl)benzoic acid
CID 150751322
2-(chloromethyl)-5-methylbenzoic acid
CID 91883401
2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)benzoic acid
CID 117221220
2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid
CID 171862978
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
5-tert-butyl-2-(carboxymethyl)benzoic acid
CID 58860391
2-(chloromethyl)terephthalic acid
CID 90704685
2-methylsulfonyl-5-(trifluoromethyl)benzoic acid
CID 26598188
2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid
CID 104560463
2-(3-methylbutanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269531
2-[(2-aminoacetyl)amino]-5-(trifluoromethyl)benzoic acid
CID 66270672
2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid
CID 114093515

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(chloromethyl)-5-(trifluoromethyl)benzoic acid (CID 91883386) is 2-(chloromethyl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(chloromethyl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(chloromethyl)-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1CCl.
What is the InChIKey of 2-(chloromethyl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is DMTBCCMLHKTAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O2/c10-4-5-1-2-6(9(11,12)13)3-7(5)8(14)15/h1-3H,4H2,(H,14,15).
What are the key properties of 2-(chloromethyl)-5-(trifluoromethyl)benzoic acid?
2-(chloromethyl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 238.59 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 91883386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).