dimethyl 1-[2-(3-fluoroanilino)ethyl]cyclohexane-1,3-dicarboxylate

C18H24FNO4 — CID 123711116

IUPACdimethyl 1-[2-(3-fluoroanilino)ethyl]cyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1CCCC(CCNc2cccc(F)c2)(C(=O)OC)C1
InChIInChI=1S/C18H24FNO4/c1-23-16(21)13-5-4-8-18(12-13,17(22)24-2)9-10-20-15-7-3-6-14(19)11-15/h3,6-7,11,13,20H,4-5,8-10,12H2,1-2H3
InChIKeyUWNPYDDZAYKHIO-UHFFFAOYSA-N
MW337.39 g/mol
LogP3.15
Rot. Bonds6

About dimethyl 1-[2-(3-fluoroanilino)ethyl]cyclohexane-1,3-dicarboxylate

dimethyl 1-[2-(3-fluoroanilino)ethyl]cyclohexane-1,3-dicarboxylate (PubChem CID 123711116) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is dimethyl 1-[2-(3-fluoroanilino)ethyl]cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(3-fluoroanilino)ethyl]cyclohexane-1,3-dicarboxylate
PubChem CID123711116
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Namedimethyl 1-[2-(3-fluoroanilino)ethyl]cyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1CCCC(CCNc2cccc(F)c2)(C(=O)OC)C1
InChIInChI=1S/C18H24FNO4/c1-23-16(21)13-5-4-8-18(12-13,17(22)24-2)9-10-20-15-7-3-6-14(19)11-15/h3,6-7,11,13,20H,4-5,8-10,12H2,1-2H3
InChIKeyUWNPYDDZAYKHIO-UHFFFAOYSA-N
XLogP3.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-cyclohexyl-2-((4-fluorophenyl)amino)acetate
CID 60992345
Methyl 2,2-dimethyl-3-phenyl-3-(phenylamino)propanoate
CID 10891353
methyl (3S)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate
CID 11847392
methyl (3S)-3-anilino-3-(3-fluorophenyl)-2,2-dimethylpropanoate
CID 102255571
methyl (3S)-3-anilino-3-(4-fluorophenyl)-2,2-dimethylpropanoate
CID 102255572
methyl (3R)-3-anilino-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propanoate
CID 134957516
methyl (3R)-3-anilino-3-(2-fluorophenyl)-2,2-dimethylpropanoate
CID 135055626
Dimethyl 2-[2-(4-fluoroanilino)-2-phenylethyl]malonate
CID 139267248
Methyl 3-anilino-3-(3-fluorophenyl)propanoate
CID 146161371
Methyl 3-anilino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 146161372
dimethyl 2-[(2S)-2-anilino-2-[3-(trifluoromethyl)phenyl]ethyl]propanedioate
CID 146167350
Methyl 9-anilino-9-(4-fluorophenyl)nonanoate
CID 162397061

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(3-fluoroanilino)ethyl]cyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(3-fluoroanilino)ethyl]cyclohexane-1,3-dicarboxylate (CID 123711116) is dimethyl 1-[2-(3-fluoroanilino)ethyl]cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(3-fluoroanilino)ethyl]cyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(3-fluoroanilino)ethyl]cyclohexane-1,3-dicarboxylate is COC(=O)C1CCCC(CCNc2cccc(F)c2)(C(=O)OC)C1.
What is the InChIKey of dimethyl 1-[2-(3-fluoroanilino)ethyl]cyclohexane-1,3-dicarboxylate?
The InChIKey is UWNPYDDZAYKHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-23-16(21)13-5-4-8-18(12-13,17(22)24-2)9-10-20-15-7-3-6-14(19)11-15/h3,6-7,11,13,20H,4-5,8-10,12H2,1-2H3.
What are the key properties of dimethyl 1-[2-(3-fluoroanilino)ethyl]cyclohexane-1,3-dicarboxylate?
dimethyl 1-[2-(3-fluoroanilino)ethyl]cyclohexane-1,3-dicarboxylate has a molecular weight of 337.39 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(3-fluoroanilino)ethyl]cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 123711116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).