4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid

C17H18FNO2 — CID 43787604

IUPAC4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid
SMILESCC(C)C(Nc1cc(C(=O)O)ccc1F)c1ccccc1
InChIInChI=1S/C17H18FNO2/c1-11(2)16(12-6-4-3-5-7-12)19-15-10-13(17(20)21)8-9-14(15)18/h3-11,16,19H,1-2H3,(H,20,21)
InChIKeyCCDIWSMRRDVOOB-UHFFFAOYSA-N
MW287.33 g/mol
LogP4.33
Rot. Bonds5

About 4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid

4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid (PubChem CID 43787604) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid
PubChem CID43787604
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid
SMILESCC(C)C(Nc1cc(C(=O)O)ccc1F)c1ccccc1
InChIInChI=1S/C17H18FNO2/c1-11(2)16(12-6-4-3-5-7-12)19-15-10-13(17(20)21)8-9-14(15)18/h3-11,16,19H,1-2H3,(H,20,21)
InChIKeyCCDIWSMRRDVOOB-UHFFFAOYSA-N
XLogP4.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[(2-methyl-1-phenylpropyl)amino]benzoic acid
CID 43789140
4-fluoro-3-(2-phenylpropylamino)benzoic acid
CID 43728030
3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid
CID 102868800
4-fluoro-3-[1-(3-methoxyphenyl)ethylamino]benzoic acid
CID 43728194
3-[1-(3-cyanophenyl)ethylamino]-4-fluorobenzoic acid
CID 43787606
4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43728187
3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid
CID 43728169
4-fluoro-3-(3-methylbutan-2-ylamino)benzamide
CID 43701145
4-fluoro-3-(hex-5-en-2-ylamino)benzoic acid
CID 104655546
2-methyl-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid
CID 43789397
4-fluoro-3-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzoic acid
CID 43728017
4-chloro-N-[(1S)-2-methyl-1-phenylpropyl]benzamide
CID 9050596

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid?
The IUPAC name of 4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid (CID 43787604) is 4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid is CC(C)C(Nc1cc(C(=O)O)ccc1F)c1ccccc1.
What is the InChIKey of 4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid?
The InChIKey is CCDIWSMRRDVOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-11(2)16(12-6-4-3-5-7-12)19-15-10-13(17(20)21)8-9-14(15)18/h3-11,16,19H,1-2H3,(H,20,21).
What are the key properties of 4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid?
4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid has a molecular weight of 287.33 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid is sourced from PubChem (CID 43787604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).