3-fluoro-5-[(1-phenylcyclopropyl)amino]benzoic acid

C16H14FNO2 — CID 82538352

IUPAC3-fluoro-5-[(1-phenylcyclopropyl)amino]benzoic acid
SMILESO=C(O)c1cc(F)cc(NC2(c3ccccc3)CC2)c1
InChIInChI=1S/C16H14FNO2/c17-13-8-11(15(19)20)9-14(10-13)18-16(6-7-16)12-4-2-1-3-5-12/h1-5,8-10,18H,6-7H2,(H,19,20)
InChIKeyFWNQEIVSIDVUII-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.63
Rot. Bonds4

About 3-fluoro-5-[(1-phenylcyclopropyl)amino]benzoic acid

3-fluoro-5-[(1-phenylcyclopropyl)amino]benzoic acid (PubChem CID 82538352) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is 3-fluoro-5-[(1-phenylcyclopropyl)amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[(1-phenylcyclopropyl)amino]benzoic acid
PubChem CID82538352
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name3-fluoro-5-[(1-phenylcyclopropyl)amino]benzoic acid
SMILESO=C(O)c1cc(F)cc(NC2(c3ccccc3)CC2)c1
InChIInChI=1S/C16H14FNO2/c17-13-8-11(15(19)20)9-14(10-13)18-16(6-7-16)12-4-2-1-3-5-12/h1-5,8-10,18H,6-7H2,(H,19,20)
InChIKeyFWNQEIVSIDVUII-UHFFFAOYSA-N
XLogP3.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(1-phenylcyclopropyl)amino]benzoic acid?
The IUPAC name of 3-fluoro-5-[(1-phenylcyclopropyl)amino]benzoic acid (CID 82538352) is 3-fluoro-5-[(1-phenylcyclopropyl)amino]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[(1-phenylcyclopropyl)amino]benzoic acid?
The canonical SMILES for 3-fluoro-5-[(1-phenylcyclopropyl)amino]benzoic acid is O=C(O)c1cc(F)cc(NC2(c3ccccc3)CC2)c1.
What is the InChIKey of 3-fluoro-5-[(1-phenylcyclopropyl)amino]benzoic acid?
The InChIKey is FWNQEIVSIDVUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2/c17-13-8-11(15(19)20)9-14(10-13)18-16(6-7-16)12-4-2-1-3-5-12/h1-5,8-10,18H,6-7H2,(H,19,20).
What are the key properties of 3-fluoro-5-[(1-phenylcyclopropyl)amino]benzoic acid?
3-fluoro-5-[(1-phenylcyclopropyl)amino]benzoic acid has a molecular weight of 271.29 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(1-phenylcyclopropyl)amino]benzoic acid is sourced from PubChem (CID 82538352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).