2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid

C16H15F2NO2 — CID 115485422

IUPAC2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid
SMILESCC(Cc1ccc(F)cc1)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C16H15F2NO2/c1-10(8-11-2-4-12(17)5-3-11)19-13-6-7-14(16(20)21)15(18)9-13/h2-7,9-10,19H,8H2,1H3,(H,20,21)
InChIKeyCKWRFNOWAYFXPC-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.71
Rot. Bonds5

About 2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid

2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid (PubChem CID 115485422) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid
PubChem CID115485422
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid
SMILESCC(Cc1ccc(F)cc1)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C16H15F2NO2/c1-10(8-11-2-4-12(17)5-3-11)19-13-6-7-14(16(20)21)15(18)9-13/h2-7,9-10,19H,8H2,1H3,(H,20,21)
InChIKeyCKWRFNOWAYFXPC-UHFFFAOYSA-N
XLogP3.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid
CID 115485152
2-fluoro-5-[1-(4-hydroxyphenyl)propan-2-ylamino]benzoic acid
CID 115494141
4-[1-(4-fluorophenyl)propan-2-ylamino]pyridine-2-carboxylic acid
CID 63009703
3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline
CID 115917453
2-fluoro-4-(hexadecan-2-ylamino)benzoic acid
CID 20536551
5-[1-(4-fluorophenyl)propan-2-ylamino]furan-2-carboxylic acid
CID 63008488
2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid
CID 106700029
2-fluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoic acid
CID 146583768
2-fluoro-4-(3-hydroxybutylamino)benzoic acid
CID 115485505
3-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-5-methylaniline
CID 107582160
3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]-4-nitroaniline
CID 114830588
4-amino-3-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid
CID 82776318

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid?
The IUPAC name of 2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid (CID 115485422) is 2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid is CC(Cc1ccc(F)cc1)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid?
The InChIKey is CKWRFNOWAYFXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2/c1-10(8-11-2-4-12(17)5-3-11)19-13-6-7-14(16(20)21)15(18)9-13/h2-7,9-10,19H,8H2,1H3,(H,20,21).
What are the key properties of 2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid?
2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid has a molecular weight of 291.30 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid is sourced from PubChem (CID 115485422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).