2-[2-cyano-3-(difluoromethyl)-5-formylphenyl]acetic acid

C11H7F2NO3 — CID 119014341

IUPAC2-[2-cyano-3-(difluoromethyl)-5-formylphenyl]acetic acid
SMILESN#Cc1c(CC(=O)O)cc(C=O)cc1C(F)F
InChIInChI=1S/C11H7F2NO3/c12-11(13)8-2-6(5-15)1-7(3-10(16)17)9(8)4-14/h1-2,5,11H,3H2,(H,16,17)
InChIKeyWOTQPALOGOGMDF-UHFFFAOYSA-N
MW239.18 g/mol
LogP1.94
Rot. Bonds4

About 2-[2-cyano-3-(difluoromethyl)-5-formylphenyl]acetic acid

2-[2-cyano-3-(difluoromethyl)-5-formylphenyl]acetic acid (PubChem CID 119014341) has the molecular formula C11H7F2NO3 and a molecular weight of 239.18 g/mol. Its IUPAC name is 2-[2-cyano-3-(difluoromethyl)-5-formylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-cyano-3-(difluoromethyl)-5-formylphenyl]acetic acid
PubChem CID119014341
Molecular FormulaC11H7F2NO3
Molecular Weight239.18 g/mol
Exact Mass239.04
IUPAC Name2-[2-cyano-3-(difluoromethyl)-5-formylphenyl]acetic acid
SMILESN#Cc1c(CC(=O)O)cc(C=O)cc1C(F)F
InChIInChI=1S/C11H7F2NO3/c12-11(13)8-2-6(5-15)1-7(3-10(16)17)9(8)4-14/h1-2,5,11H,3H2,(H,16,17)
InChIKeyWOTQPALOGOGMDF-UHFFFAOYSA-N
XLogP1.94
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetic acid
CID 119010158
ethyl 2-[2-cyano-3-(difluoromethyl)-5-(trifluoromethyl)phenyl]acetate
CID 134654799
2-[6-(aminomethyl)-3-cyano-2-(difluoromethyl)-4-pyridinyl]acetic acid
CID 133107162
2-[4-bromo-3-cyano-5-(difluoromethyl)-2-pyridinyl]acetic acid
CID 118805503
2-[2-bromo-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetic acid
CID 119024525
2-[6-cyano-4-(difluoromethyl)-3-pyridinyl]acetic acid
CID 118998082
ethyl 2-[2-cyano-5-formyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653900
2-[2-(chloromethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetic acid
CID 118821254
2-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid
CID 119024386
2-[2-bromo-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 119019827
5-(chloromethyl)-2-cyano-3-(difluoromethyl)benzoic acid
CID 131378793
2-[2-cyano-3-(difluoromethoxy)-5-fluorophenyl]acetic acid
CID 119017382

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-3-(difluoromethyl)-5-formylphenyl]acetic acid?
The IUPAC name of 2-[2-cyano-3-(difluoromethyl)-5-formylphenyl]acetic acid (CID 119014341) is 2-[2-cyano-3-(difluoromethyl)-5-formylphenyl]acetic acid.
What is the SMILES notation for 2-[2-cyano-3-(difluoromethyl)-5-formylphenyl]acetic acid?
The canonical SMILES for 2-[2-cyano-3-(difluoromethyl)-5-formylphenyl]acetic acid is N#Cc1c(CC(=O)O)cc(C=O)cc1C(F)F.
What is the InChIKey of 2-[2-cyano-3-(difluoromethyl)-5-formylphenyl]acetic acid?
The InChIKey is WOTQPALOGOGMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO3/c12-11(13)8-2-6(5-15)1-7(3-10(16)17)9(8)4-14/h1-2,5,11H,3H2,(H,16,17).
What are the key properties of 2-[2-cyano-3-(difluoromethyl)-5-formylphenyl]acetic acid?
2-[2-cyano-3-(difluoromethyl)-5-formylphenyl]acetic acid has a molecular weight of 239.18 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-3-(difluoromethyl)-5-formylphenyl]acetic acid is sourced from PubChem (CID 119014341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).