methyl 1-fluoro-4-methylcyclohexane-1-carboxylate

C9H15FO2 — CID 153456377

IUPACmethyl 1-fluoro-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(F)CCC(C)CC1
InChIInChI=1S/C9H15FO2/c1-7-3-5-9(10,6-4-7)8(11)12-2/h7H,3-6H2,1-2H3
InChIKeyCRSITMJYITYLGD-UHFFFAOYSA-N
MW174.21 g/mol
LogP2.08
Rot. Bonds1

About methyl 1-fluoro-4-methylcyclohexane-1-carboxylate

methyl 1-fluoro-4-methylcyclohexane-1-carboxylate (PubChem CID 153456377) has the molecular formula C9H15FO2 and a molecular weight of 174.21 g/mol. Its IUPAC name is methyl 1-fluoro-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-fluoro-4-methylcyclohexane-1-carboxylate
PubChem CID153456377
Molecular FormulaC9H15FO2
Molecular Weight174.21 g/mol
Exact Mass174.11
IUPAC Namemethyl 1-fluoro-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(F)CCC(C)CC1
InChIInChI=1S/C9H15FO2/c1-7-3-5-9(10,6-4-7)8(11)12-2/h7H,3-6H2,1-2H3
InChIKeyCRSITMJYITYLGD-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 20748
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CID 91799283
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CID 21259590
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CID 296850
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CID 20330
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CID 23513561
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CID 121232827
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CID 139743
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Frequently Asked Questions

What is the IUPAC name of methyl 1-fluoro-4-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-fluoro-4-methylcyclohexane-1-carboxylate (CID 153456377) is methyl 1-fluoro-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-fluoro-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-fluoro-4-methylcyclohexane-1-carboxylate is COC(=O)C1(F)CCC(C)CC1.
What is the InChIKey of methyl 1-fluoro-4-methylcyclohexane-1-carboxylate?
The InChIKey is CRSITMJYITYLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO2/c1-7-3-5-9(10,6-4-7)8(11)12-2/h7H,3-6H2,1-2H3.
What are the key properties of methyl 1-fluoro-4-methylcyclohexane-1-carboxylate?
methyl 1-fluoro-4-methylcyclohexane-1-carboxylate has a molecular weight of 174.21 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-fluoro-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 153456377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).