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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Related Compounds

7-[3-Prop-2-enyl-2-propyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,5-dien-1-yl]oxyheptan-1-amine
CID 89139444
[5-Methyl-4-(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]methanamine
CID 124095544
[(1R)-5-methyl-4-(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]methanamine
CID 124095789
[4-Methoxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine
CID 144367367
3-[4-(Trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine
CID 147539984
N,2-dimethyl-3-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine
CID 156864377
[8a-methyl-6-(2,2,2-trifluoroethoxy)-2,3,4,4a-tetrahydro-1H-naphthalen-1-yl]methanamine
CID 163652829
(2R,4aS)-5,5-difluoro-7-methoxy-2,3,4,4a-tetrahydro-1H-naphthalen-2-amine;hydrochloride
CID 158740208
(2R,4aS)-5,5-difluoro-7-methoxy-2,3,4,4a-tetrahydro-1H-naphthalen-2-amine
CID 158740209
[5-Methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methanamine
CID 162566366
2-[3-Methoxy-5-methyl-4-(2-methylprop-1-enyl)cyclohexa-1,3-dien-1-yl]ethanamine
CID 91537329
[(3Z,5E)-5-methoxy-4-methyl-2-methylidenecyclodeca-3,5-dien-1-yl]methanamine
CID 118612576

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).