2-amino-5-(1-cyclohexylpropylamino)-4-fluorobenzoic acid

C16H23FN2O2 — CID 62405653

IUPAC2-amino-5-(1-cyclohexylpropylamino)-4-fluorobenzoic acid
SMILESCCC(Nc1cc(C(=O)O)c(N)cc1F)C1CCCCC1
InChIInChI=1S/C16H23FN2O2/c1-2-14(10-6-4-3-5-7-10)19-15-8-11(16(20)21)13(18)9-12(15)17/h8-10,14,19H,2-7,18H2,1H3,(H,20,21)
InChIKeyTYAFEZUYMYAGAD-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.88
Rot. Bonds5

About 2-amino-5-(1-cyclohexylpropylamino)-4-fluorobenzoic acid

2-amino-5-(1-cyclohexylpropylamino)-4-fluorobenzoic acid (PubChem CID 62405653) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-amino-5-(1-cyclohexylpropylamino)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-(1-cyclohexylpropylamino)-4-fluorobenzoic acid
PubChem CID62405653
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name2-amino-5-(1-cyclohexylpropylamino)-4-fluorobenzoic acid
SMILESCCC(Nc1cc(C(=O)O)c(N)cc1F)C1CCCCC1
InChIInChI=1S/C16H23FN2O2/c1-2-14(10-6-4-3-5-7-10)19-15-8-11(16(20)21)13(18)9-12(15)17/h8-10,14,19H,2-7,18H2,1H3,(H,20,21)
InChIKeyTYAFEZUYMYAGAD-UHFFFAOYSA-N
XLogP3.88
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1-cyclohexylpropylamino)-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-(1-cyclohexylpropylamino)-4-fluorobenzoic acid (CID 62405653) is 2-amino-5-(1-cyclohexylpropylamino)-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-(1-cyclohexylpropylamino)-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-(1-cyclohexylpropylamino)-4-fluorobenzoic acid is CCC(Nc1cc(C(=O)O)c(N)cc1F)C1CCCCC1.
What is the InChIKey of 2-amino-5-(1-cyclohexylpropylamino)-4-fluorobenzoic acid?
The InChIKey is TYAFEZUYMYAGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-2-14(10-6-4-3-5-7-10)19-15-8-11(16(20)21)13(18)9-12(15)17/h8-10,14,19H,2-7,18H2,1H3,(H,20,21).
What are the key properties of 2-amino-5-(1-cyclohexylpropylamino)-4-fluorobenzoic acid?
2-amino-5-(1-cyclohexylpropylamino)-4-fluorobenzoic acid has a molecular weight of 294.37 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1-cyclohexylpropylamino)-4-fluorobenzoic acid is sourced from PubChem (CID 62405653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).