2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid

C11H7ClF3NO3 — CID 134629917

IUPAC2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid
SMILESN#Cc1c(CC(=O)O)cc(CCl)cc1OC(F)(F)F
InChIInChI=1S/C11H7ClF3NO3/c12-4-6-1-7(3-10(17)18)8(5-16)9(2-6)19-11(13,14)15/h1-2H,3-4H2,(H,17,18)
InChIKeyNWPFBAVQFZCKOE-UHFFFAOYSA-N
MW293.63 g/mol
LogP2.82
Rot. Bonds4

About 2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid

2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 134629917) has the molecular formula C11H7ClF3NO3 and a molecular weight of 293.63 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid
PubChem CID134629917
Molecular FormulaC11H7ClF3NO3
Molecular Weight293.63 g/mol
Exact Mass293.01
IUPAC Name2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid
SMILESN#Cc1c(CC(=O)O)cc(CCl)cc1OC(F)(F)F
InChIInChI=1S/C11H7ClF3NO3/c12-4-6-1-7(3-10(17)18)8(5-16)9(2-6)19-11(13,14)15/h1-2H,3-4H2,(H,17,18)
InChIKeyNWPFBAVQFZCKOE-UHFFFAOYSA-N
XLogP2.82
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.63
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(chloromethyl)-2-cyano-3-fluorophenyl]acetic acid
CID 131370900
2-[2-cyano-3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]acetic acid
CID 119018536
ethyl 3-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651258
methyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
CID 134647582
ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
CID 134642214
2-[4-cyano-5-methyl-2-(trifluoromethoxy)phenyl]acetic acid
CID 135743465
2-[4-cyano-2-sulfanyl-5-(trifluoromethoxy)phenyl]acetic acid
CID 118816556
2-[3-amino-4-cyano-5-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 133095290
2-[4-amino-3-cyano-5-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118810865
methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646475
2-[4-iodo-3-(trifluoromethoxy)phenyl]acetic acid
CID 170998285
2-[2-amino-6-cyano-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 133094812

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid (CID 134629917) is 2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid is N#Cc1c(CC(=O)O)cc(CCl)cc1OC(F)(F)F.
What is the InChIKey of 2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is NWPFBAVQFZCKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3NO3/c12-4-6-1-7(3-10(17)18)8(5-16)9(2-6)19-11(13,14)15/h1-2H,3-4H2,(H,17,18).
What are the key properties of 2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid?
2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 293.63 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 134629917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).