4-[1-(3-fluorophenyl)propan-2-ylamino]benzoic acid

C16H16FNO2 — CID 114828452

IUPAC4-[1-(3-fluorophenyl)propan-2-ylamino]benzoic acid
SMILESCC(Cc1cccc(F)c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H16FNO2/c1-11(9-12-3-2-4-14(17)10-12)18-15-7-5-13(6-8-15)16(19)20/h2-8,10-11,18H,9H2,1H3,(H,19,20)
InChIKeyHSOXOBOPEWFVNU-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.57
Rot. Bonds5

About 4-[1-(3-fluorophenyl)propan-2-ylamino]benzoic acid

4-[1-(3-fluorophenyl)propan-2-ylamino]benzoic acid (PubChem CID 114828452) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 4-[1-(3-fluorophenyl)propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name4-[1-(3-fluorophenyl)propan-2-ylamino]benzoic acid
PubChem CID114828452
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name4-[1-(3-fluorophenyl)propan-2-ylamino]benzoic acid
SMILESCC(Cc1cccc(F)c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H16FNO2/c1-11(9-12-3-2-4-14(17)10-12)18-15-7-5-13(6-8-15)16(19)20/h2-8,10-11,18H,9H2,1H3,(H,19,20)
InChIKeyHSOXOBOPEWFVNU-UHFFFAOYSA-N
XLogP3.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-N-[1-(3-fluorophenyl)propan-2-yl]aniline
CID 114827952
2-[4-[1-(3-fluorophenyl)propan-2-ylamino]phenyl]acetamide
CID 115917629
4-[[2-(3-fluorophenyl)acetyl]amino]benzoic acid
CID 18070264
4-bromo-3-fluoro-N-[1-(3-fluorophenyl)propan-2-yl]aniline
CID 114829992
3-(difluoromethoxy)-N-[1-(3-fluorophenyl)propan-2-yl]aniline
CID 114828733
4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid
CID 108901120
4-[4-(3-methylphenyl)butan-2-ylamino]benzoic acid
CID 63423076
4-[[[1-(3-fluorophenyl)propan-2-yl-methylcarbamoyl]amino]methyl]benzoic acid
CID 122019912
N-[1-(3-fluorophenyl)propan-2-yl]-1,3-benzodioxol-5-amine
CID 115916645
2-[1-(3-fluorophenyl)propan-2-ylamino]propanamide
CID 115708042
4-(1-aminopropan-2-ylamino)benzoic acid
CID 103387752
2-[1-(3-fluorophenyl)propan-2-ylamino]-N-methylacetamide
CID 115706785

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-fluorophenyl)propan-2-ylamino]benzoic acid?
The IUPAC name of 4-[1-(3-fluorophenyl)propan-2-ylamino]benzoic acid (CID 114828452) is 4-[1-(3-fluorophenyl)propan-2-ylamino]benzoic acid.
What is the SMILES notation for 4-[1-(3-fluorophenyl)propan-2-ylamino]benzoic acid?
The canonical SMILES for 4-[1-(3-fluorophenyl)propan-2-ylamino]benzoic acid is CC(Cc1cccc(F)c1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-(3-fluorophenyl)propan-2-ylamino]benzoic acid?
The InChIKey is HSOXOBOPEWFVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-11(9-12-3-2-4-14(17)10-12)18-15-7-5-13(6-8-15)16(19)20/h2-8,10-11,18H,9H2,1H3,(H,19,20).
What are the key properties of 4-[1-(3-fluorophenyl)propan-2-ylamino]benzoic acid?
4-[1-(3-fluorophenyl)propan-2-ylamino]benzoic acid has a molecular weight of 273.31 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-fluorophenyl)propan-2-ylamino]benzoic acid is sourced from PubChem (CID 114828452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).