4-fluoro-3-[(1-propan-2-ylazepan-4-yl)amino]benzoic acid

C16H23FN2O2 — CID 65074474

IUPAC4-fluoro-3-[(1-propan-2-ylazepan-4-yl)amino]benzoic acid
SMILESCC(C)N1CCCC(Nc2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C16H23FN2O2/c1-11(2)19-8-3-4-13(7-9-19)18-15-10-12(16(20)21)5-6-14(15)17/h5-6,10-11,13,18H,3-4,7-9H2,1-2H3,(H,20,21)
InChIKeyXXJKWSPOHWQFAP-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.20
Rot. Bonds4

About 4-fluoro-3-[(1-propan-2-ylazepan-4-yl)amino]benzoic acid

4-fluoro-3-[(1-propan-2-ylazepan-4-yl)amino]benzoic acid (PubChem CID 65074474) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 4-fluoro-3-[(1-propan-2-ylazepan-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(1-propan-2-ylazepan-4-yl)amino]benzoic acid
PubChem CID65074474
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name4-fluoro-3-[(1-propan-2-ylazepan-4-yl)amino]benzoic acid
SMILESCC(C)N1CCCC(Nc2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C16H23FN2O2/c1-11(2)19-8-3-4-13(7-9-19)18-15-10-12(16(20)21)5-6-14(15)17/h5-6,10-11,13,18H,3-4,7-9H2,1-2H3,(H,20,21)
InChIKeyXXJKWSPOHWQFAP-UHFFFAOYSA-N
XLogP3.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(1-propan-2-ylazepan-4-yl)amino]benzoic acid?
The IUPAC name of 4-fluoro-3-[(1-propan-2-ylazepan-4-yl)amino]benzoic acid (CID 65074474) is 4-fluoro-3-[(1-propan-2-ylazepan-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(1-propan-2-ylazepan-4-yl)amino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(1-propan-2-ylazepan-4-yl)amino]benzoic acid is CC(C)N1CCCC(Nc2cc(C(=O)O)ccc2F)CC1.
What is the InChIKey of 4-fluoro-3-[(1-propan-2-ylazepan-4-yl)amino]benzoic acid?
The InChIKey is XXJKWSPOHWQFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-11(2)19-8-3-4-13(7-9-19)18-15-10-12(16(20)21)5-6-14(15)17/h5-6,10-11,13,18H,3-4,7-9H2,1-2H3,(H,20,21).
What are the key properties of 4-fluoro-3-[(1-propan-2-ylazepan-4-yl)amino]benzoic acid?
4-fluoro-3-[(1-propan-2-ylazepan-4-yl)amino]benzoic acid has a molecular weight of 294.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(1-propan-2-ylazepan-4-yl)amino]benzoic acid is sourced from PubChem (CID 65074474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).