2-N-methyl-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine

C11H15F3N2 — CID 115514269

IUPAC2-N-methyl-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
SMILESCN(CCCC(F)(F)F)c1ccccc1N
InChIInChI=1S/C11H15F3N2/c1-16(8-4-7-11(12,13)14)10-6-3-2-5-9(10)15/h2-3,5-6H,4,7-8,15H2,1H3
InChIKeyYFIHSHIEQRJMIG-UHFFFAOYSA-N
MW232.25 g/mol
LogP3.05
Rot. Bonds4

About 2-N-methyl-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine

2-N-methyl-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine (PubChem CID 115514269) has the molecular formula C11H15F3N2 and a molecular weight of 232.25 g/mol. Its IUPAC name is 2-N-methyl-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
PubChem CID115514269
Molecular FormulaC11H15F3N2
Molecular Weight232.25 g/mol
Exact Mass232.12
IUPAC Name2-N-methyl-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
SMILESCN(CCCC(F)(F)F)c1ccccc1N
InChIInChI=1S/C11H15F3N2/c1-16(8-4-7-11(12,13)14)10-6-3-2-5-9(10)15/h2-3,5-6H,4,7-8,15H2,1H3
InChIKeyYFIHSHIEQRJMIG-UHFFFAOYSA-N
XLogP3.05
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Ethylaniline
CID 7670
N,N-dimethyl-p-phenylenediamine
CID 7472
1-Phenylpiperazine
CID 7096
N,N-Diethyl-p-phenylenediamine
CID 7120
N,N-Diethylaniline
CID 7061
N-Butylaniline
CID 14310
1-(2-Fluorophenyl)piperazine
CID 70529
N,N-Diethyl-p-phenylenediamine hydrochloride
CID 75145
1,2-Ethanediamine, N1-ethyl-N2,N2-dimethyl-N1-phenyl-
CID 33984
1-(3-Fluorophenyl)piperazine
CID 77418
N-Phenyl-o-phenylenediamine
CID 68297
N-(2-(Dimethylamino)ethyl)aniline
CID 81206

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine?
The IUPAC name of 2-N-methyl-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine (CID 115514269) is 2-N-methyl-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine.
What is the SMILES notation for 2-N-methyl-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine?
The canonical SMILES for 2-N-methyl-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine is CN(CCCC(F)(F)F)c1ccccc1N.
What is the InChIKey of 2-N-methyl-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine?
The InChIKey is YFIHSHIEQRJMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2/c1-16(8-4-7-11(12,13)14)10-6-3-2-5-9(10)15/h2-3,5-6H,4,7-8,15H2,1H3.
What are the key properties of 2-N-methyl-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine?
2-N-methyl-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine has a molecular weight of 232.25 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine is sourced from PubChem (CID 115514269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).