3,5-difluoro-4-(4-fluoro-2-methylanilino)benzoic acid

C14H10F3NO2 — CID 63183976

IUPAC3,5-difluoro-4-(4-fluoro-2-methylanilino)benzoic acid
SMILESCc1cc(F)ccc1Nc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C14H10F3NO2/c1-7-4-9(15)2-3-12(7)18-13-10(16)5-8(14(19)20)6-11(13)17/h2-6,18H,1H3,(H,19,20)
InChIKeyRXJDUYMNGFSSBW-UHFFFAOYSA-N
MW281.23 g/mol
LogP3.85
Rot. Bonds3

About 3,5-difluoro-4-(4-fluoro-2-methylanilino)benzoic acid

3,5-difluoro-4-(4-fluoro-2-methylanilino)benzoic acid (PubChem CID 63183976) has the molecular formula C14H10F3NO2 and a molecular weight of 281.23 g/mol. Its IUPAC name is 3,5-difluoro-4-(4-fluoro-2-methylanilino)benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-(4-fluoro-2-methylanilino)benzoic acid
PubChem CID63183976
Molecular FormulaC14H10F3NO2
Molecular Weight281.23 g/mol
Exact Mass281.07
IUPAC Name3,5-difluoro-4-(4-fluoro-2-methylanilino)benzoic acid
SMILESCc1cc(F)ccc1Nc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C14H10F3NO2/c1-7-4-9(15)2-3-12(7)18-13-10(16)5-8(14(19)20)6-11(13)17/h2-6,18H,1H3,(H,19,20)
InChIKeyRXJDUYMNGFSSBW-UHFFFAOYSA-N
XLogP3.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(4-fluoro-2-methylanilino)benzoic acid?
The IUPAC name of 3,5-difluoro-4-(4-fluoro-2-methylanilino)benzoic acid (CID 63183976) is 3,5-difluoro-4-(4-fluoro-2-methylanilino)benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-(4-fluoro-2-methylanilino)benzoic acid?
The canonical SMILES for 3,5-difluoro-4-(4-fluoro-2-methylanilino)benzoic acid is Cc1cc(F)ccc1Nc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 3,5-difluoro-4-(4-fluoro-2-methylanilino)benzoic acid?
The InChIKey is RXJDUYMNGFSSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2/c1-7-4-9(15)2-3-12(7)18-13-10(16)5-8(14(19)20)6-11(13)17/h2-6,18H,1H3,(H,19,20).
What are the key properties of 3,5-difluoro-4-(4-fluoro-2-methylanilino)benzoic acid?
3,5-difluoro-4-(4-fluoro-2-methylanilino)benzoic acid has a molecular weight of 281.23 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(4-fluoro-2-methylanilino)benzoic acid is sourced from PubChem (CID 63183976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).