5-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine

C12H19F3N2O — CID 163896764

IUPAC5-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESCN(C)CCCOC1=CC(C(F)(F)F)=CC(N)C1
InChIInChI=1S/C12H19F3N2O/c1-17(2)4-3-5-18-11-7-9(12(13,14)15)6-10(16)8-11/h6-7,10H,3-5,8,16H2,1-2H3
InChIKeyQGIADBJQWSSPDO-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.06
Rot. Bonds5

About 5-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine

5-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine (PubChem CID 163896764) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name5-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
PubChem CID163896764
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC Name5-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESCN(C)CCCOC1=CC(C(F)(F)F)=CC(N)C1
InChIInChI=1S/C12H19F3N2O/c1-17(2)4-3-5-18-11-7-9(12(13,14)15)6-10(16)8-11/h6-7,10H,3-5,8,16H2,1-2H3
InChIKeyQGIADBJQWSSPDO-UHFFFAOYSA-N
XLogP2.06
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[5-methoxy-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylprop-2-en-1-amine
CID 163508501
N,5-dimethyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine
CID 103148352
1-(2,2-difluoroethoxy)-N,5-dimethylhex-4-en-3-amine
CID 103149298
(2E,4Z)-2-ethenyl-5-methoxy-N'-propan-2-yl-4-(trifluoromethyl)hepta-2,4-diene-1,7-diamine
CID 145542648

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 5-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine (CID 163896764) is 5-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 5-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 5-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine is CN(C)CCCOC1=CC(C(F)(F)F)=CC(N)C1.
What is the InChIKey of 5-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is QGIADBJQWSSPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c1-17(2)4-3-5-18-11-7-9(12(13,14)15)6-10(16)8-11/h6-7,10H,3-5,8,16H2,1-2H3.
What are the key properties of 5-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
5-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 264.29 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propoxy]-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 163896764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).