methyl 3-fluoro-5-[(1S,2S)-2-methylcyclohexyl]benzoate

C15H19FO2 — CID 58617168

IUPACmethyl 3-fluoro-5-[(1S,2S)-2-methylcyclohexyl]benzoate
SMILESCOC(=O)c1cc(F)cc([C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C15H19FO2/c1-10-5-3-4-6-14(10)11-7-12(15(17)18-2)9-13(16)8-11/h7-10,14H,3-6H2,1-2H3/t10-,14-/m0/s1
InChIKeyZDOMJFCMQLLYEP-HZMBPMFUSA-N
MW250.31 g/mol
LogP3.91
Rot. Bonds2

About methyl 3-fluoro-5-[(1S,2S)-2-methylcyclohexyl]benzoate

methyl 3-fluoro-5-[(1S,2S)-2-methylcyclohexyl]benzoate (PubChem CID 58617168) has the molecular formula C15H19FO2 and a molecular weight of 250.31 g/mol. Its IUPAC name is methyl 3-fluoro-5-[(1S,2S)-2-methylcyclohexyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-[(1S,2S)-2-methylcyclohexyl]benzoate
PubChem CID58617168
Molecular FormulaC15H19FO2
Molecular Weight250.31 g/mol
Exact Mass250.14
IUPAC Namemethyl 3-fluoro-5-[(1S,2S)-2-methylcyclohexyl]benzoate
SMILESCOC(=O)c1cc(F)cc([C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C15H19FO2/c1-10-5-3-4-6-14(10)11-7-12(15(17)18-2)9-13(16)8-11/h7-10,14H,3-6H2,1-2H3/t10-,14-/m0/s1
InChIKeyZDOMJFCMQLLYEP-HZMBPMFUSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-[(1S,2S)-2-methylcyclohexyl]benzoate?
The IUPAC name of methyl 3-fluoro-5-[(1S,2S)-2-methylcyclohexyl]benzoate (CID 58617168) is methyl 3-fluoro-5-[(1S,2S)-2-methylcyclohexyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-5-[(1S,2S)-2-methylcyclohexyl]benzoate?
The canonical SMILES for methyl 3-fluoro-5-[(1S,2S)-2-methylcyclohexyl]benzoate is COC(=O)c1cc(F)cc([C@H]2CCCC[C@@H]2C)c1.
What is the InChIKey of methyl 3-fluoro-5-[(1S,2S)-2-methylcyclohexyl]benzoate?
The InChIKey is ZDOMJFCMQLLYEP-HZMBPMFUSA-N. The full InChI is InChI=1S/C15H19FO2/c1-10-5-3-4-6-14(10)11-7-12(15(17)18-2)9-13(16)8-11/h7-10,14H,3-6H2,1-2H3/t10-,14-/m0/s1.
What are the key properties of methyl 3-fluoro-5-[(1S,2S)-2-methylcyclohexyl]benzoate?
methyl 3-fluoro-5-[(1S,2S)-2-methylcyclohexyl]benzoate has a molecular weight of 250.31 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-[(1S,2S)-2-methylcyclohexyl]benzoate is sourced from PubChem (CID 58617168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).