methyl 1-(4-fluoroanilino)-4-methylcyclohexane-1-carboxylate

C15H20FNO2 — CID 54889652

IUPACmethyl 1-(4-fluoroanilino)-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(Nc2ccc(F)cc2)CCC(C)CC1
InChIInChI=1S/C15H20FNO2/c1-11-7-9-15(10-8-11,14(18)19-2)17-13-5-3-12(16)4-6-13/h3-6,11,17H,7-10H2,1-2H3
InChIKeyLVCSWBKZPLDBLL-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.36
Rot. Bonds3

About methyl 1-(4-fluoroanilino)-4-methylcyclohexane-1-carboxylate

methyl 1-(4-fluoroanilino)-4-methylcyclohexane-1-carboxylate (PubChem CID 54889652) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is methyl 1-(4-fluoroanilino)-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluoroanilino)-4-methylcyclohexane-1-carboxylate
PubChem CID54889652
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Namemethyl 1-(4-fluoroanilino)-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(Nc2ccc(F)cc2)CCC(C)CC1
InChIInChI=1S/C15H20FNO2/c1-11-7-9-15(10-8-11,14(18)19-2)17-13-5-3-12(16)4-6-13/h3-6,11,17H,7-10H2,1-2H3
InChIKeyLVCSWBKZPLDBLL-UHFFFAOYSA-N
XLogP3.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluoroanilino)-4-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(4-fluoroanilino)-4-methylcyclohexane-1-carboxylate (CID 54889652) is methyl 1-(4-fluoroanilino)-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(4-fluoroanilino)-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(4-fluoroanilino)-4-methylcyclohexane-1-carboxylate is COC(=O)C1(Nc2ccc(F)cc2)CCC(C)CC1.
What is the InChIKey of methyl 1-(4-fluoroanilino)-4-methylcyclohexane-1-carboxylate?
The InChIKey is LVCSWBKZPLDBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-11-7-9-15(10-8-11,14(18)19-2)17-13-5-3-12(16)4-6-13/h3-6,11,17H,7-10H2,1-2H3.
What are the key properties of methyl 1-(4-fluoroanilino)-4-methylcyclohexane-1-carboxylate?
methyl 1-(4-fluoroanilino)-4-methylcyclohexane-1-carboxylate has a molecular weight of 265.33 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluoroanilino)-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 54889652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).