4-cyano-2-(4-fluoro-2-propan-2-ylanilino)benzoic acid

C17H15FN2O2 — CID 155452568

IUPAC4-cyano-2-(4-fluoro-2-propan-2-ylanilino)benzoic acid
SMILESCC(C)c1cc(F)ccc1Nc1cc(C#N)ccc1C(=O)O
InChIInChI=1S/C17H15FN2O2/c1-10(2)14-8-12(18)4-6-15(14)20-16-7-11(9-19)3-5-13(16)17(21)22/h3-8,10,20H,1-2H3,(H,21,22)
InChIKeyXCFPZNSLBISKCC-UHFFFAOYSA-N
MW298.32 g/mol
LogP4.26
Rot. Bonds4

About 4-cyano-2-(4-fluoro-2-propan-2-ylanilino)benzoic acid

4-cyano-2-(4-fluoro-2-propan-2-ylanilino)benzoic acid (PubChem CID 155452568) has the molecular formula C17H15FN2O2 and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-cyano-2-(4-fluoro-2-propan-2-ylanilino)benzoic acid.

Molecular Properties

Compound Name4-cyano-2-(4-fluoro-2-propan-2-ylanilino)benzoic acid
PubChem CID155452568
Molecular FormulaC17H15FN2O2
Molecular Weight298.32 g/mol
Exact Mass298.11
IUPAC Name4-cyano-2-(4-fluoro-2-propan-2-ylanilino)benzoic acid
SMILESCC(C)c1cc(F)ccc1Nc1cc(C#N)ccc1C(=O)O
InChIInChI=1S/C17H15FN2O2/c1-10(2)14-8-12(18)4-6-15(14)20-16-7-11(9-19)3-5-13(16)17(21)22/h3-8,10,20H,1-2H3,(H,21,22)
InChIKeyXCFPZNSLBISKCC-UHFFFAOYSA-N
XLogP4.26
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-propan-2-ylbenzoic acid
CID 22101476
4-cyano-2-(methylamino)benzoic acid
CID 130869011
4-acetyl-3-[1-(2,4-difluorophenyl)ethylamino]benzonitrile
CID 133465956
ethyl 2-(4-fluoro-2-propan-2-ylanilino)-4-(trifluoromethyl)benzoate
CID 155452790
5-cyano-2-propan-2-ylbenzenecarbothioic S-acid
CID 141177242
4-(2,5-difluoroanilino)-3-methylbenzonitrile
CID 54934561
2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid
CID 131081776
4-(4-fluoroanilino)-3-methylbenzonitrile
CID 54933992
4-bromo-2-(2,4-difluoroanilino)benzoic acid
CID 139804641
2-(4-cyano-2-fluoroanilino)propanoic acid
CID 43656940
1,1,1-trifluoro-N-(4-fluoro-2-propan-2-ylphenyl)methanesulfonamide
CID 130409599
2-amino-5-(2-bromo-4-cyanoanilino)-4-fluorobenzoic acid
CID 107793023

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-(4-fluoro-2-propan-2-ylanilino)benzoic acid?
The IUPAC name of 4-cyano-2-(4-fluoro-2-propan-2-ylanilino)benzoic acid (CID 155452568) is 4-cyano-2-(4-fluoro-2-propan-2-ylanilino)benzoic acid.
What is the SMILES notation for 4-cyano-2-(4-fluoro-2-propan-2-ylanilino)benzoic acid?
The canonical SMILES for 4-cyano-2-(4-fluoro-2-propan-2-ylanilino)benzoic acid is CC(C)c1cc(F)ccc1Nc1cc(C#N)ccc1C(=O)O.
What is the InChIKey of 4-cyano-2-(4-fluoro-2-propan-2-ylanilino)benzoic acid?
The InChIKey is XCFPZNSLBISKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2/c1-10(2)14-8-12(18)4-6-15(14)20-16-7-11(9-19)3-5-13(16)17(21)22/h3-8,10,20H,1-2H3,(H,21,22).
What are the key properties of 4-cyano-2-(4-fluoro-2-propan-2-ylanilino)benzoic acid?
4-cyano-2-(4-fluoro-2-propan-2-ylanilino)benzoic acid has a molecular weight of 298.32 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-(4-fluoro-2-propan-2-ylanilino)benzoic acid is sourced from PubChem (CID 155452568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).