2-(difluoromethyl)-4-formylbenzoic acid

C9H6F2O3 — CID 22101435

IUPAC2-(difluoromethyl)-4-formylbenzoic acid
SMILESO=Cc1ccc(C(=O)O)c(C(F)F)c1
InChIInChI=1S/C9H6F2O3/c10-8(11)7-3-5(4-12)1-2-6(7)9(13)14/h1-4,8H,(H,13,14)
InChIKeyTXRNGQXSMDPHKN-UHFFFAOYSA-N
MW200.14 g/mol
LogP2.13
Rot. Bonds3

About 2-(difluoromethyl)-4-formylbenzoic acid

2-(difluoromethyl)-4-formylbenzoic acid (PubChem CID 22101435) has the molecular formula C9H6F2O3 and a molecular weight of 200.14 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-formylbenzoic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-4-formylbenzoic acid
PubChem CID22101435
Molecular FormulaC9H6F2O3
Molecular Weight200.14 g/mol
Exact Mass200.03
IUPAC Name2-(difluoromethyl)-4-formylbenzoic acid
SMILESO=Cc1ccc(C(=O)O)c(C(F)F)c1
InChIInChI=1S/C9H6F2O3/c10-8(11)7-3-5(4-12)1-2-6(7)9(13)14/h1-4,8H,(H,13,14)
InChIKeyTXRNGQXSMDPHKN-UHFFFAOYSA-N
XLogP2.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.14
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-diformylbenzoic acid
CID 22491758
3-(2-fluoro-5-formylphenyl)-2,3-dihydroxypropanoic acid
CID 170823875
3-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde
CID 131629568
2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid
CID 118803628
2-(dimethylamino)-5-formylbenzoic acid
CID 55255252
4-(difluoromethyl)-6-fluoropyridine-3-carboxylic acid
CID 118846246
2-(dihydroxymethyl)terephthalic acid
CID 5246334
2-[2-cyano-3-(difluoromethyl)-5-formylphenyl]acetic acid
CID 119014341
5-(aminomethyl)-2-(difluoromethyl)benzoic acid
CID 123850880
4-[2-(difluoromethyl)phenyl]-3-methylbenzaldehyde
CID 89139650
4-(4-formylphenyl)-2-methoxybenzoic acid
CID 53225183
4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxylic acid
CID 137377276

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-formylbenzoic acid?
The IUPAC name of 2-(difluoromethyl)-4-formylbenzoic acid (CID 22101435) is 2-(difluoromethyl)-4-formylbenzoic acid.
What is the SMILES notation for 2-(difluoromethyl)-4-formylbenzoic acid?
The canonical SMILES for 2-(difluoromethyl)-4-formylbenzoic acid is O=Cc1ccc(C(=O)O)c(C(F)F)c1.
What is the InChIKey of 2-(difluoromethyl)-4-formylbenzoic acid?
The InChIKey is TXRNGQXSMDPHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2O3/c10-8(11)7-3-5(4-12)1-2-6(7)9(13)14/h1-4,8H,(H,13,14).
What are the key properties of 2-(difluoromethyl)-4-formylbenzoic acid?
2-(difluoromethyl)-4-formylbenzoic acid has a molecular weight of 200.14 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-formylbenzoic acid is sourced from PubChem (CID 22101435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).