4-[3-(4-amino-2,6-difluorophenyl)propyl]benzoic acid

C16H15F2NO2 — CID 175101275

IUPAC4-[3-(4-amino-2,6-difluorophenyl)propyl]benzoic acid
SMILESNc1cc(F)c(CCCc2ccc(C(=O)O)cc2)c(F)c1
InChIInChI=1S/C16H15F2NO2/c17-14-8-12(19)9-15(18)13(14)3-1-2-10-4-6-11(7-5-10)16(20)21/h4-9H,1-3,19H2,(H,20,21)
InChIKeyFFIUBOSZBRBUCV-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.42
Rot. Bonds5

About 4-[3-(4-amino-2,6-difluorophenyl)propyl]benzoic acid

4-[3-(4-amino-2,6-difluorophenyl)propyl]benzoic acid (PubChem CID 175101275) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is 4-[3-(4-amino-2,6-difluorophenyl)propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-amino-2,6-difluorophenyl)propyl]benzoic acid
PubChem CID175101275
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name4-[3-(4-amino-2,6-difluorophenyl)propyl]benzoic acid
SMILESNc1cc(F)c(CCCc2ccc(C(=O)O)cc2)c(F)c1
InChIInChI=1S/C16H15F2NO2/c17-14-8-12(19)9-15(18)13(14)3-1-2-10-4-6-11(7-5-10)16(20)21/h4-9H,1-3,19H2,(H,20,21)
InChIKeyFFIUBOSZBRBUCV-UHFFFAOYSA-N
XLogP3.42
TPSA63.32 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 ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-(2-aminoethyl)benzoic acid;aniline
CID 159090875
4-(2-Aminoethyl)-benzoic acid sodium
CID 70590830
4-[3-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)propyl]benzoic acid
CID 3382960
4-(2-aminoethyl)benzoic acid;hydron;chloride
CID 56844303
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
4-(4-iodobutyl)benzoic acid
CID 86118519
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
4-(2-hydroxyethyl)benzoic acid
CID 506062
4-[2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715405

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-amino-2,6-difluorophenyl)propyl]benzoic acid?
The IUPAC name of 4-[3-(4-amino-2,6-difluorophenyl)propyl]benzoic acid (CID 175101275) is 4-[3-(4-amino-2,6-difluorophenyl)propyl]benzoic acid.
What is the SMILES notation for 4-[3-(4-amino-2,6-difluorophenyl)propyl]benzoic acid?
The canonical SMILES for 4-[3-(4-amino-2,6-difluorophenyl)propyl]benzoic acid is Nc1cc(F)c(CCCc2ccc(C(=O)O)cc2)c(F)c1.
What is the InChIKey of 4-[3-(4-amino-2,6-difluorophenyl)propyl]benzoic acid?
The InChIKey is FFIUBOSZBRBUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2/c17-14-8-12(19)9-15(18)13(14)3-1-2-10-4-6-11(7-5-10)16(20)21/h4-9H,1-3,19H2,(H,20,21).
What are the key properties of 4-[3-(4-amino-2,6-difluorophenyl)propyl]benzoic acid?
4-[3-(4-amino-2,6-difluorophenyl)propyl]benzoic acid has a molecular weight of 291.30 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-amino-2,6-difluorophenyl)propyl]benzoic acid is sourced from PubChem (CID 175101275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).