ethane;N-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine

C11H16F3N — CID 142993668

IUPACethane;N-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine
SMILESCC.CNC1=CC(C(F)(F)F)=CCC=C1
InChIInChI=1S/C9H10F3N.C2H6/c1-13-8-5-3-2-4-7(6-8)9(10,11)12;1-2/h3-6,13H,2H2,1H3;1-2H3
InChIKeyDWVGWPIGRPRIIG-UHFFFAOYSA-N
MW219.25 g/mol
LogP3.56
Rot. Bonds1

About ethane;N-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine

ethane;N-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine (PubChem CID 142993668) has the molecular formula C11H16F3N and a molecular weight of 219.25 g/mol. Its IUPAC name is ethane;N-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Nameethane;N-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine
PubChem CID142993668
Molecular FormulaC11H16F3N
Molecular Weight219.25 g/mol
Exact Mass219.12
IUPAC Nameethane;N-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine
SMILESCC.CNC1=CC(C(F)(F)F)=CCC=C1
InChIInChI=1S/C9H10F3N.C2H6/c1-13-8-5-3-2-4-7(6-8)9(10,11)12;1-2/h3-6,13H,2H2,1H3;1-2H3
InChIKeyDWVGWPIGRPRIIG-UHFFFAOYSA-N
XLogP3.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
CID 89073720
(3E,5Z)-N-methyl-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
CID 89073825
(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-amine
CID 89153760
(2Z,4E)-3,5-difluoro-6-methyl-N-prop-2-enylhepta-2,4,6-trien-2-amine
CID 89289612
(2Z,4Z)-1,1,1-trifluoro-N-methyl-4-(trifluoromethyl)octa-2,4-dien-2-amine
CID 117913821
(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-amine
CID 121264680
(2Z,4E,6E)-N-ethyl-8,8,8-trifluoro-7-methylocta-2,4,6-trien-4-amine
CID 126548953
6-Methyl-5-(trifluoromethyl)-1,2-dihydropyridine
CID 126694524
5-fluoro-N-methylcyclohepta-1,4,6-trien-1-amine
CID 129018806
(3R)-2,7-difluoro-N,3-dimethylcyclohepta-1,4,6-trien-1-amine
CID 130224811
(3Z)-1,1,1-trifluoro-N,5-dimethylhexa-3,5-dien-2-amine
CID 130242942
(2E,4Z,6E)-6-(trifluoromethyl)octa-2,4,6-trien-3-amine
CID 130242945

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine?
The IUPAC name of ethane;N-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine (CID 142993668) is ethane;N-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for ethane;N-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for ethane;N-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine is CC.CNC1=CC(C(F)(F)F)=CCC=C1.
What is the InChIKey of ethane;N-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine?
The InChIKey is DWVGWPIGRPRIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N.C2H6/c1-13-8-5-3-2-4-7(6-8)9(10,11)12;1-2/h3-6,13H,2H2,1H3;1-2H3.
What are the key properties of ethane;N-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine?
ethane;N-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine has a molecular weight of 219.25 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-3-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 142993668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).