3-chloro-2-N-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-triene-1,2-diamine

C9H10ClF3N2 — CID 137468153

IUPAC3-chloro-2-N-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-triene-1,2-diamine
SMILESCNC1=C(N)C=CC(C(F)(F)F)C=C1Cl
InChIInChI=1S/C9H10ClF3N2/c1-15-8-6(10)4-5(9(11,12)13)2-3-7(8)14/h2-5,15H,14H2,1H3
InChIKeyRQTNUIZSLUKBTR-UHFFFAOYSA-N
MW238.64 g/mol
LogP2.25
Rot. Bonds1

About 3-chloro-2-N-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-triene-1,2-diamine

3-chloro-2-N-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-triene-1,2-diamine (PubChem CID 137468153) has the molecular formula C9H10ClF3N2 and a molecular weight of 238.64 g/mol. Its IUPAC name is 3-chloro-2-N-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-triene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-2-N-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-triene-1,2-diamine
PubChem CID137468153
Molecular FormulaC9H10ClF3N2
Molecular Weight238.64 g/mol
Exact Mass238.05
IUPAC Name3-chloro-2-N-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-triene-1,2-diamine
SMILESCNC1=C(N)C=CC(C(F)(F)F)C=C1Cl
InChIInChI=1S/C9H10ClF3N2/c1-15-8-6(10)4-5(9(11,12)13)2-3-7(8)14/h2-5,15H,14H2,1H3
InChIKeyRQTNUIZSLUKBTR-UHFFFAOYSA-N
XLogP2.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.64
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-2,7-difluoro-N,3-dimethylcyclohepta-1,4,6-trien-1-amine
CID 130224811
N-methyl-2-(trifluoromethyl)cyclohepta-1,3,6-trien-1-amine
CID 142849700
1-N-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene-1,2-diamine
CID 145150591
(1S)-5-chloro-3-fluoro-4-N,1-dimethylcyclohepta-2,4,6-triene-1,4-diamine
CID 146175640
2-chloro-3,4-difluoro-N-methylcyclohepta-1,3,5-trien-1-amine
CID 143241091
(2Z,4Z)-5-chloro-N-methyl-3-(trifluoromethyl)hexa-2,4-dien-2-amine
CID 162601786

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-triene-1,2-diamine?
The IUPAC name of 3-chloro-2-N-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-triene-1,2-diamine (CID 137468153) is 3-chloro-2-N-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-triene-1,2-diamine.
What is the SMILES notation for 3-chloro-2-N-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-triene-1,2-diamine?
The canonical SMILES for 3-chloro-2-N-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-triene-1,2-diamine is CNC1=C(N)C=CC(C(F)(F)F)C=C1Cl.
What is the InChIKey of 3-chloro-2-N-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-triene-1,2-diamine?
The InChIKey is RQTNUIZSLUKBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2/c1-15-8-6(10)4-5(9(11,12)13)2-3-7(8)14/h2-5,15H,14H2,1H3.
What are the key properties of 3-chloro-2-N-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-triene-1,2-diamine?
3-chloro-2-N-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-triene-1,2-diamine has a molecular weight of 238.64 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N-methyl-5-(trifluoromethyl)cyclohepta-1,3,6-triene-1,2-diamine is sourced from PubChem (CID 137468153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).