methyl 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylate

C14H21F4NO2 — CID 178021382

IUPACmethyl 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(F)(F)CCC1N1CCCC(F)(F)CC1
InChIInChI=1S/C14H21F4NO2/c1-21-12(20)10-9-14(17,18)5-3-11(10)19-7-2-4-13(15,16)6-8-19/h10-11H,2-9H2,1H3
InChIKeyFYJILDWOBDCIDI-UHFFFAOYSA-N
MW311.32 g/mol
LogP3.08
Rot. Bonds2

About methyl 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylate

methyl 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylate (PubChem CID 178021382) has the molecular formula C14H21F4NO2 and a molecular weight of 311.32 g/mol. Its IUPAC name is methyl 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylate
PubChem CID178021382
Molecular FormulaC14H21F4NO2
Molecular Weight311.32 g/mol
Exact Mass311.15
IUPAC Namemethyl 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(F)(F)CCC1N1CCCC(F)(F)CC1
InChIInChI=1S/C14H21F4NO2/c1-21-12(20)10-9-14(17,18)5-3-11(10)19-7-2-4-13(15,16)6-8-19/h10-11H,2-9H2,1H3
InChIKeyFYJILDWOBDCIDI-UHFFFAOYSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylate?
The IUPAC name of methyl 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylate (CID 178021382) is methyl 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylate is COC(=O)C1CC(F)(F)CCC1N1CCCC(F)(F)CC1.
What is the InChIKey of methyl 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylate?
The InChIKey is FYJILDWOBDCIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F4NO2/c1-21-12(20)10-9-14(17,18)5-3-11(10)19-7-2-4-13(15,16)6-8-19/h10-11H,2-9H2,1H3.
What are the key properties of methyl 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylate?
methyl 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylate has a molecular weight of 311.32 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4-difluoroazepan-1-yl)-5,5-difluorocyclohexane-1-carboxylate is sourced from PubChem (CID 178021382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).