4-[3-(difluoromethoxy)-5,6-dimethylcyclohexa-1,3-dien-1-yl]butan-1-amine

C13H21F2NO — CID 134389895

IUPAC4-[3-(difluoromethoxy)-5,6-dimethylcyclohexa-1,3-dien-1-yl]butan-1-amine
SMILESCC1C=C(OC(F)F)C=C(CCCCN)C1C
InChIInChI=1S/C13H21F2NO/c1-9-7-12(17-13(14)15)8-11(10(9)2)5-3-4-6-16/h7-10,13H,3-6,16H2,1-2H3
InChIKeyWVYLJEQHEIPCHV-UHFFFAOYSA-N
MW245.31 g/mol
LogP3.45
Rot. Bonds6

About 4-[3-(difluoromethoxy)-5,6-dimethylcyclohexa-1,3-dien-1-yl]butan-1-amine

4-[3-(difluoromethoxy)-5,6-dimethylcyclohexa-1,3-dien-1-yl]butan-1-amine (PubChem CID 134389895) has the molecular formula C13H21F2NO and a molecular weight of 245.31 g/mol. Its IUPAC name is 4-[3-(difluoromethoxy)-5,6-dimethylcyclohexa-1,3-dien-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[3-(difluoromethoxy)-5,6-dimethylcyclohexa-1,3-dien-1-yl]butan-1-amine
PubChem CID134389895
Molecular FormulaC13H21F2NO
Molecular Weight245.31 g/mol
Exact Mass245.16
IUPAC Name4-[3-(difluoromethoxy)-5,6-dimethylcyclohexa-1,3-dien-1-yl]butan-1-amine
SMILESCC1C=C(OC(F)F)C=C(CCCCN)C1C
InChIInChI=1S/C13H21F2NO/c1-9-7-12(17-13(14)15)8-11(10(9)2)5-3-4-6-16/h7-10,13H,3-6,16H2,1-2H3
InChIKeyWVYLJEQHEIPCHV-UHFFFAOYSA-N
XLogP3.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethoxy)-5,6-dimethylcyclohexa-1,3-dien-1-yl]butan-1-amine?
The IUPAC name of 4-[3-(difluoromethoxy)-5,6-dimethylcyclohexa-1,3-dien-1-yl]butan-1-amine (CID 134389895) is 4-[3-(difluoromethoxy)-5,6-dimethylcyclohexa-1,3-dien-1-yl]butan-1-amine.
What is the SMILES notation for 4-[3-(difluoromethoxy)-5,6-dimethylcyclohexa-1,3-dien-1-yl]butan-1-amine?
The canonical SMILES for 4-[3-(difluoromethoxy)-5,6-dimethylcyclohexa-1,3-dien-1-yl]butan-1-amine is CC1C=C(OC(F)F)C=C(CCCCN)C1C.
What is the InChIKey of 4-[3-(difluoromethoxy)-5,6-dimethylcyclohexa-1,3-dien-1-yl]butan-1-amine?
The InChIKey is WVYLJEQHEIPCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO/c1-9-7-12(17-13(14)15)8-11(10(9)2)5-3-4-6-16/h7-10,13H,3-6,16H2,1-2H3.
What are the key properties of 4-[3-(difluoromethoxy)-5,6-dimethylcyclohexa-1,3-dien-1-yl]butan-1-amine?
4-[3-(difluoromethoxy)-5,6-dimethylcyclohexa-1,3-dien-1-yl]butan-1-amine has a molecular weight of 245.31 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethoxy)-5,6-dimethylcyclohexa-1,3-dien-1-yl]butan-1-amine is sourced from PubChem (CID 134389895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).