1-N-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene-1,2-diamine

C9H11F3N2 — CID 145150591

IUPAC1-N-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene-1,2-diamine
SMILESCNC1=C(N)C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C9H11F3N2/c1-14-8-4-2-3-6(5-7(8)13)9(10,11)12/h2-3,5,14H,4,13H2,1H3
InChIKeyWAGYBWHAKCMTFG-UHFFFAOYSA-N
MW204.20 g/mol
LogP1.82
Rot. Bonds1

About 1-N-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene-1,2-diamine

1-N-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene-1,2-diamine (PubChem CID 145150591) has the molecular formula C9H11F3N2 and a molecular weight of 204.20 g/mol. Its IUPAC name is 1-N-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene-1,2-diamine
PubChem CID145150591
Molecular FormulaC9H11F3N2
Molecular Weight204.20 g/mol
Exact Mass204.09
IUPAC Name1-N-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene-1,2-diamine
SMILESCNC1=C(N)C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C9H11F3N2/c1-14-8-4-2-3-6(5-7(8)13)9(10,11)12/h2-3,5,14H,4,13H2,1H3
InChIKeyWAGYBWHAKCMTFG-UHFFFAOYSA-N
XLogP1.82
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3E,5Z)-N-methyl-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
CID 89073825
(2Z,4E)-3,5-difluoro-6-methyl-N-prop-2-enylhepta-2,4,6-trien-2-amine
CID 89289612
6-Methyl-5-(trifluoromethyl)-1,2-dihydropyridine
CID 126694524
(3Z)-N-methyl-2-methylidene-5-(trifluoromethyl)hexa-3,5-dien-1-amine
CID 126710459
5-fluoro-N-methylcyclohepta-1,4,6-trien-1-amine
CID 129018806
(2E,3Z)-N-(2,2-difluoroethyl)-2-ethylidenehexa-3,5-dien-1-amine
CID 129116402
(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
5-fluoro-N,5-dimethylcyclohepta-1,3,6-trien-1-amine
CID 130272610
(2E,4Z,6E)-6-N-(2,2-difluoropropyl)-3-N-methylnona-2,4,6-triene-3,6-diamine
CID 130329197
(3E)-N-methyl-3-(trifluoromethyl)hexa-1,3,5-trien-2-amine
CID 130377922
5-fluoro-N,3-dimethylcyclohepta-1,2,4,6-tetraen-1-amine
CID 134365557

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene-1,2-diamine?
The IUPAC name of 1-N-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene-1,2-diamine (CID 145150591) is 1-N-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene-1,2-diamine.
What is the SMILES notation for 1-N-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene-1,2-diamine?
The canonical SMILES for 1-N-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene-1,2-diamine is CNC1=C(N)C=C(C(F)(F)F)C=CC1.
What is the InChIKey of 1-N-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene-1,2-diamine?
The InChIKey is WAGYBWHAKCMTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2/c1-14-8-4-2-3-6(5-7(8)13)9(10,11)12/h2-3,5,14H,4,13H2,1H3.
What are the key properties of 1-N-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene-1,2-diamine?
1-N-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene-1,2-diamine has a molecular weight of 204.20 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene-1,2-diamine is sourced from PubChem (CID 145150591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).