cyclohexa-1,3-diene;2,2-difluoro-N-methylcyclohexan-1-amine

C13H21F2N — CID 156803418

IUPACcyclohexa-1,3-diene;2,2-difluoro-N-methylcyclohexan-1-amine
SMILESC1=CCCC=C1.CNC1CCCCC1(F)F
InChIInChI=1S/C7H13F2N.C6H8/c1-10-6-4-2-3-5-7(6,8)9;1-2-4-6-5-3-1/h6,10H,2-5H2,1H3;1-4H,5-6H2
InChIKeyCFSFUDSNURRQFD-UHFFFAOYSA-N
MW229.31 g/mol
LogP3.68
Rot. Bonds1

About cyclohexa-1,3-diene;2,2-difluoro-N-methylcyclohexan-1-amine

cyclohexa-1,3-diene;2,2-difluoro-N-methylcyclohexan-1-amine (PubChem CID 156803418) has the molecular formula C13H21F2N and a molecular weight of 229.31 g/mol. Its IUPAC name is cyclohexa-1,3-diene;2,2-difluoro-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Namecyclohexa-1,3-diene;2,2-difluoro-N-methylcyclohexan-1-amine
PubChem CID156803418
Molecular FormulaC13H21F2N
Molecular Weight229.31 g/mol
Exact Mass229.16
IUPAC Namecyclohexa-1,3-diene;2,2-difluoro-N-methylcyclohexan-1-amine
SMILESC1=CCCC=C1.CNC1CCCCC1(F)F
InChIInChI=1S/C7H13F2N.C6H8/c1-10-6-4-2-3-5-7(6,8)9;1-2-4-6-5-3-1/h6,10H,2-5H2,1H3;1-4H,5-6H2
InChIKeyCFSFUDSNURRQFD-UHFFFAOYSA-N
XLogP3.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-diene;2,2-difluoro-N-methylcyclohexan-1-amine?
The IUPAC name of cyclohexa-1,3-diene;2,2-difluoro-N-methylcyclohexan-1-amine (CID 156803418) is cyclohexa-1,3-diene;2,2-difluoro-N-methylcyclohexan-1-amine.
What is the SMILES notation for cyclohexa-1,3-diene;2,2-difluoro-N-methylcyclohexan-1-amine?
The canonical SMILES for cyclohexa-1,3-diene;2,2-difluoro-N-methylcyclohexan-1-amine is C1=CCCC=C1.CNC1CCCCC1(F)F.
What is the InChIKey of cyclohexa-1,3-diene;2,2-difluoro-N-methylcyclohexan-1-amine?
The InChIKey is CFSFUDSNURRQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2N.C6H8/c1-10-6-4-2-3-5-7(6,8)9;1-2-4-6-5-3-1/h6,10H,2-5H2,1H3;1-4H,5-6H2.
What are the key properties of cyclohexa-1,3-diene;2,2-difluoro-N-methylcyclohexan-1-amine?
cyclohexa-1,3-diene;2,2-difluoro-N-methylcyclohexan-1-amine has a molecular weight of 229.31 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-diene;2,2-difluoro-N-methylcyclohexan-1-amine is sourced from PubChem (CID 156803418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).