3-bromo-2-N-methyl-5-(trifluoromethyl)cyclohexa-2,6-diene-1,2-diamine

C8H10BrF3N2 — CID 121285489

IUPAC3-bromo-2-N-methyl-5-(trifluoromethyl)cyclohexa-2,6-diene-1,2-diamine
SMILESCNC1=C(Br)CC(C(F)(F)F)C=C1N
InChIInChI=1S/C8H10BrF3N2/c1-14-7-5(9)2-4(3-6(7)13)8(10,11)12/h3-4,14H,2,13H2,1H3
InChIKeyMBFFZVLAORCUHZ-UHFFFAOYSA-N
MW271.08 g/mol
LogP2.24
Rot. Bonds1

About 3-bromo-2-N-methyl-5-(trifluoromethyl)cyclohexa-2,6-diene-1,2-diamine

3-bromo-2-N-methyl-5-(trifluoromethyl)cyclohexa-2,6-diene-1,2-diamine (PubChem CID 121285489) has the molecular formula C8H10BrF3N2 and a molecular weight of 271.08 g/mol. Its IUPAC name is 3-bromo-2-N-methyl-5-(trifluoromethyl)cyclohexa-2,6-diene-1,2-diamine.

Molecular Properties

Compound Name3-bromo-2-N-methyl-5-(trifluoromethyl)cyclohexa-2,6-diene-1,2-diamine
PubChem CID121285489
Molecular FormulaC8H10BrF3N2
Molecular Weight271.08 g/mol
Exact Mass270.00
IUPAC Name3-bromo-2-N-methyl-5-(trifluoromethyl)cyclohexa-2,6-diene-1,2-diamine
SMILESCNC1=C(Br)CC(C(F)(F)F)C=C1N
InChIInChI=1S/C8H10BrF3N2/c1-14-7-5(9)2-4(3-6(7)13)8(10,11)12/h3-4,14H,2,13H2,1H3
InChIKeyMBFFZVLAORCUHZ-UHFFFAOYSA-N
XLogP2.24
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.08
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-N-methyl-5-(trifluoromethyl)cyclohexa-2,6-diene-1,2-diamine?
The IUPAC name of 3-bromo-2-N-methyl-5-(trifluoromethyl)cyclohexa-2,6-diene-1,2-diamine (CID 121285489) is 3-bromo-2-N-methyl-5-(trifluoromethyl)cyclohexa-2,6-diene-1,2-diamine.
What is the SMILES notation for 3-bromo-2-N-methyl-5-(trifluoromethyl)cyclohexa-2,6-diene-1,2-diamine?
The canonical SMILES for 3-bromo-2-N-methyl-5-(trifluoromethyl)cyclohexa-2,6-diene-1,2-diamine is CNC1=C(Br)CC(C(F)(F)F)C=C1N.
What is the InChIKey of 3-bromo-2-N-methyl-5-(trifluoromethyl)cyclohexa-2,6-diene-1,2-diamine?
The InChIKey is MBFFZVLAORCUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrF3N2/c1-14-7-5(9)2-4(3-6(7)13)8(10,11)12/h3-4,14H,2,13H2,1H3.
What are the key properties of 3-bromo-2-N-methyl-5-(trifluoromethyl)cyclohexa-2,6-diene-1,2-diamine?
3-bromo-2-N-methyl-5-(trifluoromethyl)cyclohexa-2,6-diene-1,2-diamine has a molecular weight of 271.08 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-N-methyl-5-(trifluoromethyl)cyclohexa-2,6-diene-1,2-diamine is sourced from PubChem (CID 121285489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).