methyl 2,4-difluoro-5-[(3-methylcyclohexyl)amino]benzoate

C15H19F2NO2 — CID 43731418

IUPACmethyl 2,4-difluoro-5-[(3-methylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1cc(NC2CCCC(C)C2)c(F)cc1F
InChIInChI=1S/C15H19F2NO2/c1-9-4-3-5-10(6-9)18-14-7-11(15(19)20-2)12(16)8-13(14)17/h7-10,18H,3-6H2,1-2H3
InChIKeyQQEIGEAUIRWPIL-UHFFFAOYSA-N
MW283.32 g/mol
LogP3.74
Rot. Bonds3

About methyl 2,4-difluoro-5-[(3-methylcyclohexyl)amino]benzoate

methyl 2,4-difluoro-5-[(3-methylcyclohexyl)amino]benzoate (PubChem CID 43731418) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is methyl 2,4-difluoro-5-[(3-methylcyclohexyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2,4-difluoro-5-[(3-methylcyclohexyl)amino]benzoate
PubChem CID43731418
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Namemethyl 2,4-difluoro-5-[(3-methylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1cc(NC2CCCC(C)C2)c(F)cc1F
InChIInChI=1S/C15H19F2NO2/c1-9-4-3-5-10(6-9)18-14-7-11(15(19)20-2)12(16)8-13(14)17/h7-10,18H,3-6H2,1-2H3
InChIKeyQQEIGEAUIRWPIL-UHFFFAOYSA-N
XLogP3.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate
CID 79458856
methyl 2-fluoro-5-[(3-methylcyclohexyl)amino]benzoate
CID 43715386
methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate
CID 79461119
2,4-difluoro-5-[(3-methoxycyclohexyl)amino]benzamide
CID 106871627
methyl 4-amino-3-[(3-methylcyclohexyl)amino]benzoate
CID 82785054
2,4-difluoro-N-(3-methylcyclohexyl)aniline
CID 43104581
methyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate
CID 64596414
2,3,4-trifluoro-N-(3-methylcyclohexyl)aniline
CID 43107214
methyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate
CID 164554287
5-(cyclopentylamino)-2,4-difluorobenzoic acid
CID 43737090
methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate
CID 43731464
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-difluoro-5-[(3-methylcyclohexyl)amino]benzoate?
The IUPAC name of methyl 2,4-difluoro-5-[(3-methylcyclohexyl)amino]benzoate (CID 43731418) is methyl 2,4-difluoro-5-[(3-methylcyclohexyl)amino]benzoate.
What is the SMILES notation for methyl 2,4-difluoro-5-[(3-methylcyclohexyl)amino]benzoate?
The canonical SMILES for methyl 2,4-difluoro-5-[(3-methylcyclohexyl)amino]benzoate is COC(=O)c1cc(NC2CCCC(C)C2)c(F)cc1F.
What is the InChIKey of methyl 2,4-difluoro-5-[(3-methylcyclohexyl)amino]benzoate?
The InChIKey is QQEIGEAUIRWPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-9-4-3-5-10(6-9)18-14-7-11(15(19)20-2)12(16)8-13(14)17/h7-10,18H,3-6H2,1-2H3.
What are the key properties of methyl 2,4-difluoro-5-[(3-methylcyclohexyl)amino]benzoate?
methyl 2,4-difluoro-5-[(3-methylcyclohexyl)amino]benzoate has a molecular weight of 283.32 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-difluoro-5-[(3-methylcyclohexyl)amino]benzoate is sourced from PubChem (CID 43731418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).