methyl 4-(cyclopropylamino)-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate

C17H21F2NO2 — CID 59030635

IUPACmethyl 4-(cyclopropylamino)-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(F)cc2F)CCC(NC2CC2)CC1
InChIInChI=1S/C17H21F2NO2/c1-22-16(21)17(14-5-2-11(18)10-15(14)19)8-6-13(7-9-17)20-12-3-4-12/h2,5,10,12-13,20H,3-4,6-9H2,1H3
InChIKeyJAFQJILZTQCDKR-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.07
Rot. Bonds4

About methyl 4-(cyclopropylamino)-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate

methyl 4-(cyclopropylamino)-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate (PubChem CID 59030635) has the molecular formula C17H21F2NO2 and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl 4-(cyclopropylamino)-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cyclopropylamino)-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate
PubChem CID59030635
Molecular FormulaC17H21F2NO2
Molecular Weight309.36 g/mol
Exact Mass309.15
IUPAC Namemethyl 4-(cyclopropylamino)-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(F)cc2F)CCC(NC2CC2)CC1
InChIInChI=1S/C17H21F2NO2/c1-22-16(21)17(14-5-2-11(18)10-15(14)19)8-6-13(7-9-17)20-12-3-4-12/h2,5,10,12-13,20H,3-4,6-9H2,1H3
InChIKeyJAFQJILZTQCDKR-UHFFFAOYSA-N
XLogP3.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclopropylamino)-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(cyclopropylamino)-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate (CID 59030635) is methyl 4-(cyclopropylamino)-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(cyclopropylamino)-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(cyclopropylamino)-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate is COC(=O)C1(c2ccc(F)cc2F)CCC(NC2CC2)CC1.
What is the InChIKey of methyl 4-(cyclopropylamino)-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate?
The InChIKey is JAFQJILZTQCDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO2/c1-22-16(21)17(14-5-2-11(18)10-15(14)19)8-6-13(7-9-17)20-12-3-4-12/h2,5,10,12-13,20H,3-4,6-9H2,1H3.
What are the key properties of methyl 4-(cyclopropylamino)-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate?
methyl 4-(cyclopropylamino)-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate has a molecular weight of 309.36 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclopropylamino)-1-(2,4-difluorophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 59030635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).