2-[difluoro(phosphanyl)methyl]-5-methylbenzoic acid

C9H9F2O2P — CID 167056219

IUPAC2-[difluoro(phosphanyl)methyl]-5-methylbenzoic acid
SMILESCc1ccc(C(F)(F)P)c(C(=O)O)c1
InChIInChI=1S/C9H9F2O2P/c1-5-2-3-7(9(10,11)14)6(4-5)8(12)13/h2-4H,14H2,1H3,(H,12,13)
InChIKeyNCVZKMFJVDRLPT-UHFFFAOYSA-N
MW218.14 g/mol
LogP2.62
Rot. Bonds2

About 2-[difluoro(phosphanyl)methyl]-5-methylbenzoic acid

2-[difluoro(phosphanyl)methyl]-5-methylbenzoic acid (PubChem CID 167056219) has the molecular formula C9H9F2O2P and a molecular weight of 218.14 g/mol. Its IUPAC name is 2-[difluoro(phosphanyl)methyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[difluoro(phosphanyl)methyl]-5-methylbenzoic acid
PubChem CID167056219
Molecular FormulaC9H9F2O2P
Molecular Weight218.14 g/mol
Exact Mass218.03
IUPAC Name2-[difluoro(phosphanyl)methyl]-5-methylbenzoic acid
SMILESCc1ccc(C(F)(F)P)c(C(=O)O)c1
InChIInChI=1S/C9H9F2O2P/c1-5-2-3-7(9(10,11)14)6(4-5)8(12)13/h2-4H,14H2,1H3,(H,12,13)
InChIKeyNCVZKMFJVDRLPT-UHFFFAOYSA-N
XLogP2.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.14
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333213
6-methylnaphthalene-1,4-dicarboxylic acid
CID 23139708
2-carboxy-5-methylphenolate
CID 54675829
2-[[difluoro-(2-fluoro-4-methylphenyl)methyl]-fluoroamino]benzoic acid
CID 87848457
2-bromo-5-methylbenzoic acid;ethane
CID 142935649
5-methyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119020616
2,5-dimethyl-3-(trifluoromethyl)benzoic acid;ethane
CID 177201270
4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333245
2-iodosyl-5-methylbenzoic acid
CID 3827925
4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 63515253
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid
CID 118000585

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro(phosphanyl)methyl]-5-methylbenzoic acid?
The IUPAC name of 2-[difluoro(phosphanyl)methyl]-5-methylbenzoic acid (CID 167056219) is 2-[difluoro(phosphanyl)methyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[difluoro(phosphanyl)methyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[difluoro(phosphanyl)methyl]-5-methylbenzoic acid is Cc1ccc(C(F)(F)P)c(C(=O)O)c1.
What is the InChIKey of 2-[difluoro(phosphanyl)methyl]-5-methylbenzoic acid?
The InChIKey is NCVZKMFJVDRLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2O2P/c1-5-2-3-7(9(10,11)14)6(4-5)8(12)13/h2-4H,14H2,1H3,(H,12,13).
What are the key properties of 2-[difluoro(phosphanyl)methyl]-5-methylbenzoic acid?
2-[difluoro(phosphanyl)methyl]-5-methylbenzoic acid has a molecular weight of 218.14 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro(phosphanyl)methyl]-5-methylbenzoic acid is sourced from PubChem (CID 167056219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).