2-(azocane-1-carbonylamino)-4-fluorobenzoic acid

C15H19FN2O3 — CID 61200169

IUPAC2-(azocane-1-carbonylamino)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1NC(=O)N1CCCCCCC1
InChIInChI=1S/C15H19FN2O3/c16-11-6-7-12(14(19)20)13(10-11)17-15(21)18-8-4-2-1-3-5-9-18/h6-7,10H,1-5,8-9H2,(H,17,21)(H,19,20)
InChIKeyRNPMSIJXRYDILB-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.32
Rot. Bonds2

About 2-(azocane-1-carbonylamino)-4-fluorobenzoic acid

2-(azocane-1-carbonylamino)-4-fluorobenzoic acid (PubChem CID 61200169) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-(azocane-1-carbonylamino)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(azocane-1-carbonylamino)-4-fluorobenzoic acid
PubChem CID61200169
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name2-(azocane-1-carbonylamino)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1NC(=O)N1CCCCCCC1
InChIInChI=1S/C15H19FN2O3/c16-11-6-7-12(14(19)20)13(10-11)17-15(21)18-8-4-2-1-3-5-9-18/h6-7,10H,1-5,8-9H2,(H,17,21)(H,19,20)
InChIKeyRNPMSIJXRYDILB-UHFFFAOYSA-N
XLogP3.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-2-[(3-hydroxypiperidine-1-carbonyl)amino]benzoic acid
CID 61439185
2-(azocane-1-carbonylamino)-4-chlorobenzoic acid
CID 61200042
4-fluoro-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 65363899
4,5-difluoro-2-(pyrrolidine-1-carbonylamino)benzoic acid
CID 62865922
2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-4-fluorobenzoic acid
CID 61186692
2-(cycloheptanecarbonylamino)-4-fluorobenzoic acid
CID 62585770
4-methoxy-2-(pyrrolidine-1-carbonylamino)benzoic acid
CID 113304995
5-fluoro-2-(1,4-oxazepane-4-carbonylamino)benzoic acid
CID 62967632
4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 114799068
N-(2-carbamimidoyl-4-fluorophenyl)azepane-1-carboxamide
CID 82684682
N-(2-cyano-4-fluorophenyl)pyrrolidine-1-carboxamide
CID 78839911
5-iodo-2-(piperidine-1-carbonylamino)benzoic acid
CID 55179038

Frequently Asked Questions

What is the IUPAC name of 2-(azocane-1-carbonylamino)-4-fluorobenzoic acid?
The IUPAC name of 2-(azocane-1-carbonylamino)-4-fluorobenzoic acid (CID 61200169) is 2-(azocane-1-carbonylamino)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(azocane-1-carbonylamino)-4-fluorobenzoic acid?
The canonical SMILES for 2-(azocane-1-carbonylamino)-4-fluorobenzoic acid is O=C(O)c1ccc(F)cc1NC(=O)N1CCCCCCC1.
What is the InChIKey of 2-(azocane-1-carbonylamino)-4-fluorobenzoic acid?
The InChIKey is RNPMSIJXRYDILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c16-11-6-7-12(14(19)20)13(10-11)17-15(21)18-8-4-2-1-3-5-9-18/h6-7,10H,1-5,8-9H2,(H,17,21)(H,19,20).
What are the key properties of 2-(azocane-1-carbonylamino)-4-fluorobenzoic acid?
2-(azocane-1-carbonylamino)-4-fluorobenzoic acid has a molecular weight of 294.33 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocane-1-carbonylamino)-4-fluorobenzoic acid is sourced from PubChem (CID 61200169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).