ethyl 1-(3-fluoroanilino)-2,4-dimethylcyclohexane-1-carboxylate

C17H24FNO2 — CID 64755369

IUPACethyl 1-(3-fluoroanilino)-2,4-dimethylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Nc2cccc(F)c2)CCC(C)CC1C
InChIInChI=1S/C17H24FNO2/c1-4-21-16(20)17(9-8-12(2)10-13(17)3)19-15-7-5-6-14(18)11-15/h5-7,11-13,19H,4,8-10H2,1-3H3
InChIKeyMSRVHTDYZHPDMQ-UHFFFAOYSA-N
MW293.38 g/mol
LogP4.00
Rot. Bonds4

About ethyl 1-(3-fluoroanilino)-2,4-dimethylcyclohexane-1-carboxylate

ethyl 1-(3-fluoroanilino)-2,4-dimethylcyclohexane-1-carboxylate (PubChem CID 64755369) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is ethyl 1-(3-fluoroanilino)-2,4-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluoroanilino)-2,4-dimethylcyclohexane-1-carboxylate
PubChem CID64755369
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Nameethyl 1-(3-fluoroanilino)-2,4-dimethylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Nc2cccc(F)c2)CCC(C)CC1C
InChIInChI=1S/C17H24FNO2/c1-4-21-16(20)17(9-8-12(2)10-13(17)3)19-15-7-5-6-14(18)11-15/h5-7,11-13,19H,4,8-10H2,1-3H3
InChIKeyMSRVHTDYZHPDMQ-UHFFFAOYSA-N
XLogP4.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 54.00
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-fluoroanilino)-3-methylcyclohexane-1-carboxylate
CID 60993314
ethyl 3-ethyl-4-(3-fluoroanilino)piperidine-4-carboxylate
CID 114509111
ethyl 2,4-dimethyl-1-(propylamino)cyclohexane-1-carboxylate
CID 64754128
methyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate
CID 64755367
ethyl 2,3-dimethyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 64754340
1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64514036
ethyl 1-(3-chloroanilino)-3-methylcyclopentane-1-carboxylate
CID 64516653
1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid
CID 65084949
ethyl 3-(4-fluoroanilino)-2-methyloxolane-3-carboxylate
CID 82719419
ethyl 3-(3-methylanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
CID 60994503
1-(3-fluoroanilino)-3,5-dimethylcyclohexane-1-carboxylic acid
CID 64752284

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluoroanilino)-2,4-dimethylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(3-fluoroanilino)-2,4-dimethylcyclohexane-1-carboxylate (CID 64755369) is ethyl 1-(3-fluoroanilino)-2,4-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluoroanilino)-2,4-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(3-fluoroanilino)-2,4-dimethylcyclohexane-1-carboxylate is CCOC(=O)C1(Nc2cccc(F)c2)CCC(C)CC1C.
What is the InChIKey of ethyl 1-(3-fluoroanilino)-2,4-dimethylcyclohexane-1-carboxylate?
The InChIKey is MSRVHTDYZHPDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-4-21-16(20)17(9-8-12(2)10-13(17)3)19-15-7-5-6-14(18)11-15/h5-7,11-13,19H,4,8-10H2,1-3H3.
What are the key properties of ethyl 1-(3-fluoroanilino)-2,4-dimethylcyclohexane-1-carboxylate?
ethyl 1-(3-fluoroanilino)-2,4-dimethylcyclohexane-1-carboxylate has a molecular weight of 293.38 g/mol, XLogP of 4.00, 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)-2,4-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 64755369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).