methyl 5-[(4-aminocyclohexyl)amino]-2-fluorobenzoate

C14H19FN2O2 — CID 79730467

IUPACmethyl 5-[(4-aminocyclohexyl)amino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC2CCC(N)CC2)ccc1F
InChIInChI=1S/C14H19FN2O2/c1-19-14(18)12-8-11(6-7-13(12)15)17-10-4-2-9(16)3-5-10/h6-10,17H,2-5,16H2,1H3
InChIKeyBELGYSOENSWGLH-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.29
Rot. Bonds3

About methyl 5-[(4-aminocyclohexyl)amino]-2-fluorobenzoate

methyl 5-[(4-aminocyclohexyl)amino]-2-fluorobenzoate (PubChem CID 79730467) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl 5-[(4-aminocyclohexyl)amino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(4-aminocyclohexyl)amino]-2-fluorobenzoate
PubChem CID79730467
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Namemethyl 5-[(4-aminocyclohexyl)amino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC2CCC(N)CC2)ccc1F
InChIInChI=1S/C14H19FN2O2/c1-19-14(18)12-8-11(6-7-13(12)15)17-10-4-2-9(16)3-5-10/h6-10,17H,2-5,16H2,1H3
InChIKeyBELGYSOENSWGLH-UHFFFAOYSA-N
XLogP2.29
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoate
CID 106593918
methyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate
CID 43715483
methyl 5-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoate
CID 64734532
methyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate
CID 64596414
methyl 2-amino-5-(cyclopropylamino)benzoate
CID 61311715
methyl 2-fluoro-5-[(3-methylcyclohexyl)amino]benzoate
CID 43715386
4-N-(4-fluoro-3-methoxyphenyl)cyclohexane-1,4-diamine
CID 114838536
methyl 2-fluoro-5-[(3-propan-2-ylcyclohexyl)amino]benzoate
CID 107448128
methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate
CID 79461119
methyl 2-amino-5-(cycloheptylamino)benzoate
CID 61305877
methyl 2-chloro-5-(cyclopentylamino)benzoate
CID 43672677
2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoic acid
CID 82539355

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-aminocyclohexyl)amino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[(4-aminocyclohexyl)amino]-2-fluorobenzoate (CID 79730467) is methyl 5-[(4-aminocyclohexyl)amino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[(4-aminocyclohexyl)amino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[(4-aminocyclohexyl)amino]-2-fluorobenzoate is COC(=O)c1cc(NC2CCC(N)CC2)ccc1F.
What is the InChIKey of methyl 5-[(4-aminocyclohexyl)amino]-2-fluorobenzoate?
The InChIKey is BELGYSOENSWGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-19-14(18)12-8-11(6-7-13(12)15)17-10-4-2-9(16)3-5-10/h6-10,17H,2-5,16H2,1H3.
What are the key properties of methyl 5-[(4-aminocyclohexyl)amino]-2-fluorobenzoate?
methyl 5-[(4-aminocyclohexyl)amino]-2-fluorobenzoate has a molecular weight of 266.32 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-aminocyclohexyl)amino]-2-fluorobenzoate is sourced from PubChem (CID 79730467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).