2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-fluorobenzoic acid

C15H19FN2O3 — CID 115438100

IUPAC2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-fluorobenzoic acid
SMILESNCC1(C(=O)Nc2c(F)cccc2C(=O)O)CCCCC1
InChIInChI=1S/C15H19FN2O3/c16-11-6-4-5-10(13(19)20)12(11)18-14(21)15(9-17)7-2-1-3-8-15/h4-6H,1-3,7-9,17H2,(H,18,21)(H,19,20)
InChIKeyGMJMUUAHBIBDSK-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.37
Rot. Bonds4

About 2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-fluorobenzoic acid

2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-fluorobenzoic acid (PubChem CID 115438100) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-fluorobenzoic acid
PubChem CID115438100
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-fluorobenzoic acid
SMILESNCC1(C(=O)Nc2c(F)cccc2C(=O)O)CCCCC1
InChIInChI=1S/C15H19FN2O3/c16-11-6-4-5-10(13(19)20)12(11)18-14(21)15(9-17)7-2-1-3-8-15/h4-6H,1-3,7-9,17H2,(H,18,21)(H,19,20)
InChIKeyGMJMUUAHBIBDSK-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-fluorobenzoic acid
CID 115435469
1-(aminomethyl)-N-(2,6-difluorophenyl)cyclobutane-1-carboxamide
CID 80587976
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-5-hydroxybenzoic acid
CID 115435207
2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]benzoic acid
CID 115448247
2-[(2-amino-1-methylcyclopentanecarbonyl)amino]-3-fluorobenzoic acid
CID 82767830
5-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-2-fluorobenzoic acid
CID 115434908
1-(aminomethyl)-N-(2,6-dibromophenyl)cyclobutane-1-carboxamide
CID 107599762
1-(aminomethyl)-N-(2-carbamoylphenyl)cycloheptane-1-carboxamide
CID 115443739
1-(aminomethyl)-N-(3-chloro-2-fluorophenyl)cycloheptane-1-carboxamide
CID 115443760
2-(azocane-1-carbonylamino)-3-fluorobenzoic acid
CID 81498589
2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoic acid
CID 113312903
2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid
CID 115437697

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-fluorobenzoic acid?
The IUPAC name of 2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-fluorobenzoic acid (CID 115438100) is 2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-fluorobenzoic acid?
The canonical SMILES for 2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-fluorobenzoic acid is NCC1(C(=O)Nc2c(F)cccc2C(=O)O)CCCCC1.
What is the InChIKey of 2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-fluorobenzoic acid?
The InChIKey is GMJMUUAHBIBDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c16-11-6-4-5-10(13(19)20)12(11)18-14(21)15(9-17)7-2-1-3-8-15/h4-6H,1-3,7-9,17H2,(H,18,21)(H,19,20).
What are the key properties of 2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-fluorobenzoic acid?
2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-fluorobenzoic acid has a molecular weight of 294.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-fluorobenzoic acid is sourced from PubChem (CID 115438100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).