1-(2,6-dimethylcyclohexa-1,5-dien-1-yl)oxy-3,3-difluoropropan-1-amine

C11H17F2NO — CID 178109605

IUPAC1-(2,6-dimethylcyclohexa-1,5-dien-1-yl)oxy-3,3-difluoropropan-1-amine
SMILESCC1=CCCC(C)=C1OC(N)CC(F)F
InChIInChI=1S/C11H17F2NO/c1-7-4-3-5-8(2)11(7)15-10(14)6-9(12)13/h4,9-10H,3,5-6,14H2,1-2H3
InChIKeySDQWEASGBYPJFV-UHFFFAOYSA-N
MW217.26 g/mol
LogP2.96
Rot. Bonds4

About 1-(2,6-dimethylcyclohexa-1,5-dien-1-yl)oxy-3,3-difluoropropan-1-amine

1-(2,6-dimethylcyclohexa-1,5-dien-1-yl)oxy-3,3-difluoropropan-1-amine (PubChem CID 178109605) has the molecular formula C11H17F2NO and a molecular weight of 217.26 g/mol. Its IUPAC name is 1-(2,6-dimethylcyclohexa-1,5-dien-1-yl)oxy-3,3-difluoropropan-1-amine.

Molecular Properties

Compound Name1-(2,6-dimethylcyclohexa-1,5-dien-1-yl)oxy-3,3-difluoropropan-1-amine
PubChem CID178109605
Molecular FormulaC11H17F2NO
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name1-(2,6-dimethylcyclohexa-1,5-dien-1-yl)oxy-3,3-difluoropropan-1-amine
SMILESCC1=CCCC(C)=C1OC(N)CC(F)F
InChIInChI=1S/C11H17F2NO/c1-7-4-3-5-8(2)11(7)15-10(14)6-9(12)13/h4,9-10H,3,5-6,14H2,1-2H3
InChIKeySDQWEASGBYPJFV-UHFFFAOYSA-N
XLogP2.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3E)-5-(2,2-difluoropropoxy)-3-(2-methylprop-1-enyl)hepta-3,5,6-trien-2-amine
CID 124095375
[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
(4Z,6E)-7-(2,2-difluoroethoxy)-4-methylnona-4,6,8-trien-2-amine
CID 124095796
(1E)-1-[(2E)-4,4-difluoro-2-propylideneoxan-3-ylidene]propan-2-amine
CID 134408995
1-[5-Methyl-4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]ethanamine
CID 144367108
3-Methoxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 169921220
(3E,5E)-7,7,7-trifluoro-3-[(E)-2-methoxyethenyl]-4-pentoxyhepta-3,5-dien-1-amine
CID 172608939
4-(3,4-dihydro-2H-pyran-6-yl)pent-3-en-1-amine
CID 102648221

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylcyclohexa-1,5-dien-1-yl)oxy-3,3-difluoropropan-1-amine?
The IUPAC name of 1-(2,6-dimethylcyclohexa-1,5-dien-1-yl)oxy-3,3-difluoropropan-1-amine (CID 178109605) is 1-(2,6-dimethylcyclohexa-1,5-dien-1-yl)oxy-3,3-difluoropropan-1-amine.
What is the SMILES notation for 1-(2,6-dimethylcyclohexa-1,5-dien-1-yl)oxy-3,3-difluoropropan-1-amine?
The canonical SMILES for 1-(2,6-dimethylcyclohexa-1,5-dien-1-yl)oxy-3,3-difluoropropan-1-amine is CC1=CCCC(C)=C1OC(N)CC(F)F.
What is the InChIKey of 1-(2,6-dimethylcyclohexa-1,5-dien-1-yl)oxy-3,3-difluoropropan-1-amine?
The InChIKey is SDQWEASGBYPJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO/c1-7-4-3-5-8(2)11(7)15-10(14)6-9(12)13/h4,9-10H,3,5-6,14H2,1-2H3.
What are the key properties of 1-(2,6-dimethylcyclohexa-1,5-dien-1-yl)oxy-3,3-difluoropropan-1-amine?
1-(2,6-dimethylcyclohexa-1,5-dien-1-yl)oxy-3,3-difluoropropan-1-amine has a molecular weight of 217.26 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylcyclohexa-1,5-dien-1-yl)oxy-3,3-difluoropropan-1-amine is sourced from PubChem (CID 178109605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).