ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate

C16H22FNO2 — CID 60993314

IUPACethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Nc2cccc(F)c2)CCCC(C)C1
InChIInChI=1S/C16H22FNO2/c1-3-20-15(19)16(9-5-6-12(2)11-16)18-14-8-4-7-13(17)10-14/h4,7-8,10,12,18H,3,5-6,9,11H2,1-2H3
InChIKeyIXVATTKKSFGJOP-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.75
Rot. Bonds4

About ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate

ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate (PubChem CID 60993314) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate
PubChem CID60993314
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Nameethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Nc2cccc(F)c2)CCCC(C)C1
InChIInChI=1S/C16H22FNO2/c1-3-20-15(19)16(9-5-6-12(2)11-16)18-14-8-4-7-13(17)10-14/h4,7-8,10,12,18H,3,5-6,9,11H2,1-2H3
InChIKeyIXVATTKKSFGJOP-UHFFFAOYSA-N
XLogP3.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate
CID 65084951
ethyl 1-(3-chloroanilino)-3-methylcyclopentane-1-carboxylate
CID 64516653
1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid
CID 65084949
ethyl 1-(3-fluoroanilino)-2,4-dimethylcyclohexane-1-carboxylate
CID 64755369
1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64514036
methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate
CID 62389643
methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate
CID 54890364
3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid
CID 60993631
ethyl 1-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate
CID 64747242
1-(3-fluoroanilino)-3,5-dimethylcyclohexane-1-carboxylic acid
CID 64752284
methyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate
CID 64755367
ethyl 1-anilino-4-ethylcycloheptane-1-carboxylate
CID 65085501

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate (CID 60993314) is ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate is CCOC(=O)C1(Nc2cccc(F)c2)CCCC(C)C1.
What is the InChIKey of ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate?
The InChIKey is IXVATTKKSFGJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-3-20-15(19)16(9-5-6-12(2)11-16)18-14-8-4-7-13(17)10-14/h4,7-8,10,12,18H,3,5-6,9,11H2,1-2H3.
What are the key properties of ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate?
ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate has a molecular weight of 279.35 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 60993314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).