methyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate

C16H22FNO2 — CID 64755367

IUPACmethyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(F)c2)CCCC(C)C1C
InChIInChI=1S/C16H22FNO2/c1-11-6-5-9-16(12(11)2,15(19)20-3)18-14-8-4-7-13(17)10-14/h4,7-8,10-12,18H,5-6,9H2,1-3H3
InChIKeyVWCMOFZNVICYTL-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.61
Rot. Bonds3

About methyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate

methyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate (PubChem CID 64755367) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is methyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate
PubChem CID64755367
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Namemethyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(F)c2)CCCC(C)C1C
InChIInChI=1S/C16H22FNO2/c1-11-6-5-9-16(12(11)2,15(19)20-3)18-14-8-4-7-13(17)10-14/h4,7-8,10-12,18H,5-6,9H2,1-3H3
InChIKeyVWCMOFZNVICYTL-UHFFFAOYSA-N
XLogP3.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,3-dimethyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 64754340
methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate
CID 62389643
methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate
CID 54890364
methyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 54890332
ethyl 1-(3-fluoroanilino)-2,4-dimethylcyclohexane-1-carboxylate
CID 64755369
methyl 3-(3-fluoroanilino)thiolane-3-carboxylate
CID 54890269
1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid
CID 65084949
ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate
CID 65084951
ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate
CID 60993314
1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64514036
methyl 1-(4-fluoroanilino)-2-methoxycyclohexane-1-carboxylate
CID 106873006
methyl 3-anilino-2-methylthiane-3-carboxylate
CID 79951242

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate (CID 64755367) is methyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate is COC(=O)C1(Nc2cccc(F)c2)CCCC(C)C1C.
What is the InChIKey of methyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate?
The InChIKey is VWCMOFZNVICYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-11-6-5-9-16(12(11)2,15(19)20-3)18-14-8-4-7-13(17)10-14/h4,7-8,10-12,18H,5-6,9H2,1-3H3.
What are the key properties of methyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate?
methyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate has a molecular weight of 279.35 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 64755367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).