methyl 1-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylate

C16H25F2NO3 — CID 86788432

IUPACmethyl 1-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CNC(=O)C2CCC(F)(F)CC2)CCCCC1
InChIInChI=1S/C16H25F2NO3/c1-22-14(21)15(7-3-2-4-8-15)11-19-13(20)12-5-9-16(17,18)10-6-12/h12H,2-11H2,1H3,(H,19,20)
InChIKeyUOAPVJFREKTAJR-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.05
Rot. Bonds4

About methyl 1-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylate

methyl 1-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylate (PubChem CID 86788432) has the molecular formula C16H25F2NO3 and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl 1-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylate
PubChem CID86788432
Molecular FormulaC16H25F2NO3
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Namemethyl 1-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CNC(=O)C2CCC(F)(F)CC2)CCCCC1
InChIInChI=1S/C16H25F2NO3/c1-22-14(21)15(7-3-2-4-8-15)11-19-13(20)12-5-9-16(17,18)10-6-12/h12H,2-11H2,1H3,(H,19,20)
InChIKeyUOAPVJFREKTAJR-UHFFFAOYSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 75520660
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CID 91697682
CID 91697682
CID 91697683
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CID 90331995
CID 90331995
CID 139798672
CID 139798672
CID 140576219
CID 140576219
CID 144097400
CID 144097400
CID 162558038
CID 162558038

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylate (CID 86788432) is methyl 1-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1(CNC(=O)C2CCC(F)(F)CC2)CCCCC1.
What is the InChIKey of methyl 1-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is UOAPVJFREKTAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2NO3/c1-22-14(21)15(7-3-2-4-8-15)11-19-13(20)12-5-9-16(17,18)10-6-12/h12H,2-11H2,1H3,(H,19,20).
What are the key properties of methyl 1-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylate?
methyl 1-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 86788432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).