2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

C15H22BrF3N2 — CID 107085533

IUPAC2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(c1ccc(CBr)c(C(F)(F)F)c1)C(C)CN(C)C
InChIInChI=1S/C15H22BrF3N2/c1-5-21(11(2)10-20(3)4)13-7-6-12(9-16)14(8-13)15(17,18)19/h6-8,11H,5,9-10H2,1-4H3
InChIKeyAGXGVFMWJRUQTO-UHFFFAOYSA-N
MW367.25 g/mol
LogP4.38
Rot. Bonds6

About 2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (PubChem CID 107085533) has the molecular formula C15H22BrF3N2 and a molecular weight of 367.25 g/mol. Its IUPAC name is 2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
PubChem CID107085533
Molecular FormulaC15H22BrF3N2
Molecular Weight367.25 g/mol
Exact Mass366.09
IUPAC Name2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(c1ccc(CBr)c(C(F)(F)F)c1)C(C)CN(C)C
InChIInChI=1S/C15H22BrF3N2/c1-5-21(11(2)10-20(3)4)13-7-6-12(9-16)14(8-13)15(17,18)19/h6-8,11H,5,9-10H2,1-4H3
InChIKeyAGXGVFMWJRUQTO-UHFFFAOYSA-N
XLogP4.38
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)aniline
CID 107082173
2-N-[4-(bromomethyl)-3-chlorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 114064478
4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline
CID 107079849
4-(bromomethyl)-N-methyl-N-(4-methylphenyl)-3-(trifluoromethyl)aniline
CID 107082606
4-(bromomethyl)-N-(2,2-dimethylpropyl)-N-methyl-3-(trifluoromethyl)aniline
CID 107082381
3-[4-(bromomethyl)-N-propan-2-yl-3-(trifluoromethyl)anilino]propanenitrile
CID 107081858
4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline
CID 107084994
2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 107085529
1-[2-amino-5-[1-(dimethylamino)propan-2-yl-ethylamino]phenyl]ethanone
CID 103187601
1-(bromomethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene
CID 67219835
3-N-[1-(dimethylamino)propan-2-yl]-3-N-ethylbenzene-1,3-diamine
CID 103187647
4-(aminomethyl)-N-(1-methoxypropan-2-yl)-N-methyl-3-(trifluoromethyl)aniline
CID 61450136

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The IUPAC name of 2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (CID 107085533) is 2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is CCN(c1ccc(CBr)c(C(F)(F)F)c1)C(C)CN(C)C.
What is the InChIKey of 2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The InChIKey is AGXGVFMWJRUQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrF3N2/c1-5-21(11(2)10-20(3)4)13-7-6-12(9-16)14(8-13)15(17,18)19/h6-8,11H,5,9-10H2,1-4H3.
What are the key properties of 2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine has a molecular weight of 367.25 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 107085533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).