cis-ethyl (1R,3R)-1-(4-fluorophenyl)-3-methylcyclohexane-1-carboxylate

C16H21FO2 — CID 134964324

IUPACcis-ethyl (1R,3R)-1-(4-fluorophenyl)-3-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccc(F)cc2)CCC[C@@H](C)C1
InChIInChI=1S/C16H21FO2/c1-3-19-15(18)16(10-4-5-12(2)11-16)13-6-8-14(17)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3/t12-,16-/m1/s1
InChIKeyZXIUJCGHQXZDPO-MLGOLLRUSA-N
MW264.34 g/mol
LogP3.84
Rot. Bonds3

About cis-ethyl (1R,3R)-1-(4-fluorophenyl)-3-methylcyclohexane-1-carboxylate

cis-ethyl (1R,3R)-1-(4-fluorophenyl)-3-methylcyclohexane-1-carboxylate (PubChem CID 134964324) has the molecular formula C16H21FO2 and a molecular weight of 264.34 g/mol. Its IUPAC name is cis-ethyl (1R,3R)-1-(4-fluorophenyl)-3-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,3R)-1-(4-fluorophenyl)-3-methylcyclohexane-1-carboxylate
PubChem CID134964324
Molecular FormulaC16H21FO2
Molecular Weight264.34 g/mol
Exact Mass264.15
IUPAC Namecis-ethyl (1R,3R)-1-(4-fluorophenyl)-3-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(c2ccc(F)cc2)CCC[C@@H](C)C1
InChIInChI=1S/C16H21FO2/c1-3-19-15(18)16(10-4-5-12(2)11-16)13-6-8-14(17)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3/t12-,16-/m1/s1
InChIKeyZXIUJCGHQXZDPO-MLGOLLRUSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 1-[2-[1-(4-fluorophenyl)cyclobutanecarbonyl]oxyacetyl]piperidine-4-carboxylate
CID 55533099
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
[(2S)-1-methylpyrrolidin-2-yl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 46213516
ethyl 1-(4-iodophenyl)cyclopentane-1-carboxylate
CID 142504179
ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate
CID 60993314
ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate
CID 71404430
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
butyl 1-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 112725171
ethyl 4,4-dimethyl-1-(4-methylphenyl)cyclohexane-1-carboxylate
CID 15029983
2-(1-methylpyrrolidin-2-yl)ethyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 46213458
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
methyl 1-[2-[1-(4-fluorophenyl)cyclobutanecarbonyl]oxyacetyl]piperidine-4-carboxylate
CID 55538522

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,3R)-1-(4-fluorophenyl)-3-methylcyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,3R)-1-(4-fluorophenyl)-3-methylcyclohexane-1-carboxylate (CID 134964324) is cis-ethyl (1R,3R)-1-(4-fluorophenyl)-3-methylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,3R)-1-(4-fluorophenyl)-3-methylcyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,3R)-1-(4-fluorophenyl)-3-methylcyclohexane-1-carboxylate is CCOC(=O)[C@]1(c2ccc(F)cc2)CCC[C@@H](C)C1.
What is the InChIKey of cis-ethyl (1R,3R)-1-(4-fluorophenyl)-3-methylcyclohexane-1-carboxylate?
The InChIKey is ZXIUJCGHQXZDPO-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H21FO2/c1-3-19-15(18)16(10-4-5-12(2)11-16)13-6-8-14(17)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3/t12-,16-/m1/s1.
What are the key properties of cis-ethyl (1R,3R)-1-(4-fluorophenyl)-3-methylcyclohexane-1-carboxylate?
cis-ethyl (1R,3R)-1-(4-fluorophenyl)-3-methylcyclohexane-1-carboxylate has a molecular weight of 264.34 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,3R)-1-(4-fluorophenyl)-3-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 134964324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).