2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-6-fluorobenzoic acid

C15H19FN2O3 — CID 79511939

IUPAC2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-6-fluorobenzoic acid
SMILESNCC1CCC(C(=O)Nc2cccc(F)c2C(=O)O)CC1
InChIInChI=1S/C15H19FN2O3/c16-11-2-1-3-12(13(11)15(20)21)18-14(19)10-6-4-9(8-17)5-7-10/h1-3,9-10H,4-8,17H2,(H,18,19)(H,20,21)
InChIKeyIKVVCNKDDUFXDQ-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.23
Rot. Bonds4

About 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-6-fluorobenzoic acid

2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-6-fluorobenzoic acid (PubChem CID 79511939) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-6-fluorobenzoic acid
PubChem CID79511939
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-6-fluorobenzoic acid
SMILESNCC1CCC(C(=O)Nc2cccc(F)c2C(=O)O)CC1
InChIInChI=1S/C15H19FN2O3/c16-11-2-1-3-12(13(11)15(20)21)18-14(19)10-6-4-9(8-17)5-7-10/h1-3,9-10H,4-8,17H2,(H,18,19)(H,20,21)
InChIKeyIKVVCNKDDUFXDQ-UHFFFAOYSA-N
XLogP2.23
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-6-fluorobenzoic acid?
The IUPAC name of 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-6-fluorobenzoic acid (CID 79511939) is 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-6-fluorobenzoic acid?
The canonical SMILES for 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-6-fluorobenzoic acid is NCC1CCC(C(=O)Nc2cccc(F)c2C(=O)O)CC1.
What is the InChIKey of 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-6-fluorobenzoic acid?
The InChIKey is IKVVCNKDDUFXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c16-11-2-1-3-12(13(11)15(20)21)18-14(19)10-6-4-9(8-17)5-7-10/h1-3,9-10H,4-8,17H2,(H,18,19)(H,20,21).
What are the key properties of 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-6-fluorobenzoic acid?
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-6-fluorobenzoic acid has a molecular weight of 294.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-6-fluorobenzoic acid is sourced from PubChem (CID 79511939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).