methyl 4-[(3-cyano-4-fluorophenyl)methyl]cyclohexane-1-carboxylate

C16H18FNO2 — CID 172582169

IUPACmethyl 4-[(3-cyano-4-fluorophenyl)methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Cc2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C16H18FNO2/c1-20-16(19)13-5-2-11(3-6-13)8-12-4-7-15(17)14(9-12)10-18/h4,7,9,11,13H,2-3,5-6,8H2,1H3
InChIKeyVPEFISVANHQQPZ-UHFFFAOYSA-N
MW275.32 g/mol
LogP3.22
Rot. Bonds3

About methyl 4-[(3-cyano-4-fluorophenyl)methyl]cyclohexane-1-carboxylate

methyl 4-[(3-cyano-4-fluorophenyl)methyl]cyclohexane-1-carboxylate (PubChem CID 172582169) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is methyl 4-[(3-cyano-4-fluorophenyl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-cyano-4-fluorophenyl)methyl]cyclohexane-1-carboxylate
PubChem CID172582169
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Namemethyl 4-[(3-cyano-4-fluorophenyl)methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Cc2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C16H18FNO2/c1-20-16(19)13-5-2-11(3-6-13)8-12-4-7-15(17)14(9-12)10-18/h4,7,9,11,13H,2-3,5-6,8H2,1H3
InChIKeyVPEFISVANHQQPZ-UHFFFAOYSA-N
XLogP3.22
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264
4-[(3-cyano-4-fluoroanilino)methyl]cyclohexane-1-carboxylic acid
CID 172582938
(4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 50999313
5-[[1-(3-aminocyclobutanecarbonyl)pyrrolidin-3-yl]methyl]-2-fluorobenzonitrile
CID 166295663
methyl 2-bromo-3-(3-cyano-4-fluorophenyl)propanoate
CID 62393757
methyl (2R,6R)-4-[(3-cyano-4-fluorophenyl)methyl]-6-methylmorpholine-2-carboxylate
CID 97320861
4-[(3-cyano-4-fluorophenyl)methyl]-N-(1-methyl-6-oxopyridazin-3-yl)piperidine-1-carboxamide
CID 154662305
5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
2-fluoro-5-[[4-(hydroxymethyl)cyclohexyl]oxymethyl]benzonitrile
CID 107882683
methyl 4-[(2-methylpyrimidin-5-yl)methyl]cyclohexane-1-carboxylate
CID 172581610
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate
CID 103758781

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-cyano-4-fluorophenyl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(3-cyano-4-fluorophenyl)methyl]cyclohexane-1-carboxylate (CID 172582169) is methyl 4-[(3-cyano-4-fluorophenyl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(3-cyano-4-fluorophenyl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(3-cyano-4-fluorophenyl)methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(Cc2ccc(F)c(C#N)c2)CC1.
What is the InChIKey of methyl 4-[(3-cyano-4-fluorophenyl)methyl]cyclohexane-1-carboxylate?
The InChIKey is VPEFISVANHQQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2/c1-20-16(19)13-5-2-11(3-6-13)8-12-4-7-15(17)14(9-12)10-18/h4,7,9,11,13H,2-3,5-6,8H2,1H3.
What are the key properties of methyl 4-[(3-cyano-4-fluorophenyl)methyl]cyclohexane-1-carboxylate?
methyl 4-[(3-cyano-4-fluorophenyl)methyl]cyclohexane-1-carboxylate has a molecular weight of 275.32 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-cyano-4-fluorophenyl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 172582169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).