2-fluorocyclohexa-1,3-diene;2-(methylamino)cyclohexan-1-one

C13H20FNO — CID 156803415

IUPAC2-fluorocyclohexa-1,3-diene;2-(methylamino)cyclohexan-1-one
SMILESCNC1CCCCC1=O.FC1=CCCC=C1
InChIInChI=1S/C7H13NO.C6H7F/c1-8-6-4-2-3-5-7(6)9;7-6-4-2-1-3-5-6/h6,8H,2-5H2,1H3;2,4-5H,1,3H2
InChIKeyHWVLQILXNIETDL-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.91
Rot. Bonds1

About 2-fluorocyclohexa-1,3-diene;2-(methylamino)cyclohexan-1-one

2-fluorocyclohexa-1,3-diene;2-(methylamino)cyclohexan-1-one (PubChem CID 156803415) has the molecular formula C13H20FNO and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-fluorocyclohexa-1,3-diene;2-(methylamino)cyclohexan-1-one.

Molecular Properties

Compound Name2-fluorocyclohexa-1,3-diene;2-(methylamino)cyclohexan-1-one
PubChem CID156803415
Molecular FormulaC13H20FNO
Molecular Weight225.31 g/mol
Exact Mass225.15
IUPAC Name2-fluorocyclohexa-1,3-diene;2-(methylamino)cyclohexan-1-one
SMILESCNC1CCCCC1=O.FC1=CCCC=C1
InChIInChI=1S/C7H13NO.C6H7F/c1-8-6-4-2-3-5-7(6)9;7-6-4-2-1-3-5-6/h6,8H,2-5H2,1H3;2,4-5H,1,3H2
InChIKeyHWVLQILXNIETDL-UHFFFAOYSA-N
XLogP2.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluorocyclohexa-1,3-diene;2-(methylamino)cyclohexan-1-one?
The IUPAC name of 2-fluorocyclohexa-1,3-diene;2-(methylamino)cyclohexan-1-one (CID 156803415) is 2-fluorocyclohexa-1,3-diene;2-(methylamino)cyclohexan-1-one.
What is the SMILES notation for 2-fluorocyclohexa-1,3-diene;2-(methylamino)cyclohexan-1-one?
The canonical SMILES for 2-fluorocyclohexa-1,3-diene;2-(methylamino)cyclohexan-1-one is CNC1CCCCC1=O.FC1=CCCC=C1.
What is the InChIKey of 2-fluorocyclohexa-1,3-diene;2-(methylamino)cyclohexan-1-one?
The InChIKey is HWVLQILXNIETDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C6H7F/c1-8-6-4-2-3-5-7(6)9;7-6-4-2-1-3-5-6/h6,8H,2-5H2,1H3;2,4-5H,1,3H2.
What are the key properties of 2-fluorocyclohexa-1,3-diene;2-(methylamino)cyclohexan-1-one?
2-fluorocyclohexa-1,3-diene;2-(methylamino)cyclohexan-1-one has a molecular weight of 225.31 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorocyclohexa-1,3-diene;2-(methylamino)cyclohexan-1-one is sourced from PubChem (CID 156803415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).