2-(cycloheptanecarbonylamino)-4-fluorobenzoic acid

C15H18FNO3 — CID 62585770

IUPAC2-(cycloheptanecarbonylamino)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1NC(=O)C1CCCCCC1
InChIInChI=1S/C15H18FNO3/c16-11-7-8-12(15(19)20)13(9-11)17-14(18)10-5-3-1-2-4-6-10/h7-10H,1-6H2,(H,17,18)(H,19,20)
InChIKeyAIYHLUTUOUOMRU-UHFFFAOYSA-N
MW279.31 g/mol
LogP3.43
Rot. Bonds3

About 2-(cycloheptanecarbonylamino)-4-fluorobenzoic acid

2-(cycloheptanecarbonylamino)-4-fluorobenzoic acid (PubChem CID 62585770) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-(cycloheptanecarbonylamino)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(cycloheptanecarbonylamino)-4-fluorobenzoic acid
PubChem CID62585770
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name2-(cycloheptanecarbonylamino)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1NC(=O)C1CCCCCC1
InChIInChI=1S/C15H18FNO3/c16-11-7-8-12(15(19)20)13(9-11)17-14(18)10-5-3-1-2-4-6-10/h7-10H,1-6H2,(H,17,18)(H,19,20)
InChIKeyAIYHLUTUOUOMRU-UHFFFAOYSA-N
XLogP3.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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N-(2-acetamido-5-fluorophenyl)cyclohexanecarboxamide
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2-(cycloheptanecarbonylamino)benzoic acid
CID 55091870
2-[(2-aminocyclopentanecarbonyl)amino]-4-fluorobenzoic acid
CID 64822060
2-(azocane-1-carbonylamino)-4-fluorobenzoic acid
CID 61200169
2-(cyclopentanecarbonylamino)-4-nitrobenzoic acid
CID 63110863
2-(cyclopentylamino)-4-fluorobenzoic acid
CID 82933177
2-[(2,2-dimethylcyclopentanecarbonyl)amino]-4-fluorobenzoic acid
CID 107175114
N-(5-fluoro-2-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
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4-fluoro-2-[(2-hydroxycyclohexyl)carbamoylamino]benzoic acid
CID 62358546

Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptanecarbonylamino)-4-fluorobenzoic acid?
The IUPAC name of 2-(cycloheptanecarbonylamino)-4-fluorobenzoic acid (CID 62585770) is 2-(cycloheptanecarbonylamino)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(cycloheptanecarbonylamino)-4-fluorobenzoic acid?
The canonical SMILES for 2-(cycloheptanecarbonylamino)-4-fluorobenzoic acid is O=C(O)c1ccc(F)cc1NC(=O)C1CCCCCC1.
What is the InChIKey of 2-(cycloheptanecarbonylamino)-4-fluorobenzoic acid?
The InChIKey is AIYHLUTUOUOMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c16-11-7-8-12(15(19)20)13(9-11)17-14(18)10-5-3-1-2-4-6-10/h7-10H,1-6H2,(H,17,18)(H,19,20).
What are the key properties of 2-(cycloheptanecarbonylamino)-4-fluorobenzoic acid?
2-(cycloheptanecarbonylamino)-4-fluorobenzoic acid has a molecular weight of 279.31 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptanecarbonylamino)-4-fluorobenzoic acid is sourced from PubChem (CID 62585770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).