4-(2,4-difluoro-5-iodophenyl)-3-methylbenzoic acid

C14H9F2IO2 — CID 123301985

IUPAC4-(2,4-difluoro-5-iodophenyl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cc(I)c(F)cc1F
InChIInChI=1S/C14H9F2IO2/c1-7-4-8(14(18)19)2-3-9(7)10-5-13(17)12(16)6-11(10)15/h2-6H,1H3,(H,18,19)
InChIKeyUFFGJXFJMQKQHB-UHFFFAOYSA-N
MW374.12 g/mol
LogP4.24
Rot. Bonds2

About 4-(2,4-difluoro-5-iodophenyl)-3-methylbenzoic acid

4-(2,4-difluoro-5-iodophenyl)-3-methylbenzoic acid (PubChem CID 123301985) has the molecular formula C14H9F2IO2 and a molecular weight of 374.12 g/mol. Its IUPAC name is 4-(2,4-difluoro-5-iodophenyl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(2,4-difluoro-5-iodophenyl)-3-methylbenzoic acid
PubChem CID123301985
Molecular FormulaC14H9F2IO2
Molecular Weight374.12 g/mol
Exact Mass373.96
IUPAC Name4-(2,4-difluoro-5-iodophenyl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cc(I)c(F)cc1F
InChIInChI=1S/C14H9F2IO2/c1-7-4-8(14(18)19)2-3-9(7)10-5-13(17)12(16)6-11(10)15/h2-6H,1H3,(H,18,19)
InChIKeyUFFGJXFJMQKQHB-UHFFFAOYSA-N
XLogP4.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.12
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-(2,4,5-trifluorophenyl)benzoic acid
CID 115503073
4-(2,4-dimethylphenyl)-3-methylbenzoic acid
CID 53225261
4-(2,5-difluoro-4-methylphenyl)-3-hydroxybenzoic acid
CID 114103570
4-(3-fluoro-4-pyridinyl)-3-methylbenzoic acid
CID 104738752
3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid
CID 106879243
3-(4-fluoro-2-methylphenyl)-4-methylbenzoic acid
CID 81476549
4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid
CID 82822983
4-(2-fluoro-3-methoxyphenyl)-3-methylbenzoic acid
CID 53226448
3-(2,4-difluorophenyl)-4-fluorobenzoic acid
CID 52984009
4-(4-acetylphenyl)-3-methylbenzoic acid
CID 53226031
4-(4-chloro-2-methoxyphenyl)-3-methylbenzoic acid
CID 53227532
3-chloro-4-(2-chloro-4-fluoro-5-methylphenyl)benzoic acid
CID 81308236

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoro-5-iodophenyl)-3-methylbenzoic acid?
The IUPAC name of 4-(2,4-difluoro-5-iodophenyl)-3-methylbenzoic acid (CID 123301985) is 4-(2,4-difluoro-5-iodophenyl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(2,4-difluoro-5-iodophenyl)-3-methylbenzoic acid?
The canonical SMILES for 4-(2,4-difluoro-5-iodophenyl)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1cc(I)c(F)cc1F.
What is the InChIKey of 4-(2,4-difluoro-5-iodophenyl)-3-methylbenzoic acid?
The InChIKey is UFFGJXFJMQKQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2IO2/c1-7-4-8(14(18)19)2-3-9(7)10-5-13(17)12(16)6-11(10)15/h2-6H,1H3,(H,18,19).
What are the key properties of 4-(2,4-difluoro-5-iodophenyl)-3-methylbenzoic acid?
4-(2,4-difluoro-5-iodophenyl)-3-methylbenzoic acid has a molecular weight of 374.12 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluoro-5-iodophenyl)-3-methylbenzoic acid is sourced from PubChem (CID 123301985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).