methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate

C14H18F2N2O2 — CID 79458856

IUPACmethyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC2CCCC(N)C2)c(F)cc1F
InChIInChI=1S/C14H18F2N2O2/c1-20-14(19)10-6-13(12(16)7-11(10)15)18-9-4-2-3-8(17)5-9/h6-9,18H,2-5,17H2,1H3
InChIKeyQXZUBXBGOBWOEX-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.43
Rot. Bonds3

About methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate

methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate (PubChem CID 79458856) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate
PubChem CID79458856
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namemethyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC2CCCC(N)C2)c(F)cc1F
InChIInChI=1S/C14H18F2N2O2/c1-20-14(19)10-6-13(12(16)7-11(10)15)18-9-4-2-3-8(17)5-9/h6-9,18H,2-5,17H2,1H3
InChIKeyQXZUBXBGOBWOEX-UHFFFAOYSA-N
XLogP2.43
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate
CID 79461119
methyl 2,4-difluoro-5-[(3-methylcyclohexyl)amino]benzoate
CID 43731418
methyl 2-[(3-aminocyclohexyl)amino]-4-chlorobenzoate
CID 79459028
2,4-difluoro-5-[(3-methoxycyclohexyl)amino]benzamide
CID 106871627
5-[(3-aminocyclobutyl)amino]-2,4-difluorobenzoic acid
CID 80560599
methyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate
CID 164554287
methyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate
CID 64596414
5-(cyclohexylamino)-2,4-difluorobenzamide
CID 43673780
1-N-(5-chloro-2-fluorophenyl)cyclohexane-1,3-diamine
CID 79459416
1-N-(4-bromo-2-fluorophenyl)cyclohexane-1,3-diamine
CID 79459495
5-(cyclopentylamino)-2,4-difluorobenzoic acid
CID 43737090
methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate
CID 43731464

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate (CID 79458856) is methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate is COC(=O)c1cc(NC2CCCC(N)C2)c(F)cc1F.
What is the InChIKey of methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate?
The InChIKey is QXZUBXBGOBWOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-20-14(19)10-6-13(12(16)7-11(10)15)18-9-4-2-3-8(17)5-9/h6-9,18H,2-5,17H2,1H3.
What are the key properties of methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate?
methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate has a molecular weight of 284.31 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate is sourced from PubChem (CID 79458856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).