methyl 4-(3-fluoro-N-methylanilino)cyclohexane-1-carboxylate

C15H20FNO2 — CID 115149250

IUPACmethyl 4-(3-fluoro-N-methylanilino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N(C)c2cccc(F)c2)CC1
InChIInChI=1S/C15H20FNO2/c1-17(14-5-3-4-12(16)10-14)13-8-6-11(7-9-13)15(18)19-2/h3-5,10-11,13H,6-9H2,1-2H3
InChIKeyIRFAGYQREYUQQY-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.99
Rot. Bonds3

About methyl 4-(3-fluoro-N-methylanilino)cyclohexane-1-carboxylate

methyl 4-(3-fluoro-N-methylanilino)cyclohexane-1-carboxylate (PubChem CID 115149250) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is methyl 4-(3-fluoro-N-methylanilino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-fluoro-N-methylanilino)cyclohexane-1-carboxylate
PubChem CID115149250
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Namemethyl 4-(3-fluoro-N-methylanilino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N(C)c2cccc(F)c2)CC1
InChIInChI=1S/C15H20FNO2/c1-17(14-5-3-4-12(16)10-14)13-8-6-11(7-9-13)15(18)19-2/h3-5,10-11,13H,6-9H2,1-2H3
InChIKeyIRFAGYQREYUQQY-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-fluoro-N-methylanilino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(3-fluoro-N-methylanilino)cyclohexane-1-carboxylate (CID 115149250) is methyl 4-(3-fluoro-N-methylanilino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(3-fluoro-N-methylanilino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(3-fluoro-N-methylanilino)cyclohexane-1-carboxylate is COC(=O)C1CCC(N(C)c2cccc(F)c2)CC1.
What is the InChIKey of methyl 4-(3-fluoro-N-methylanilino)cyclohexane-1-carboxylate?
The InChIKey is IRFAGYQREYUQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-17(14-5-3-4-12(16)10-14)13-8-6-11(7-9-13)15(18)19-2/h3-5,10-11,13H,6-9H2,1-2H3.
What are the key properties of methyl 4-(3-fluoro-N-methylanilino)cyclohexane-1-carboxylate?
methyl 4-(3-fluoro-N-methylanilino)cyclohexane-1-carboxylate has a molecular weight of 265.33 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-fluoro-N-methylanilino)cyclohexane-1-carboxylate is sourced from PubChem (CID 115149250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).