3-[4-(bromomethyl)-N-propan-2-yl-3-(trifluoromethyl)anilino]propanenitrile

C14H16BrF3N2 — CID 107081858

IUPAC3-[4-(bromomethyl)-N-propan-2-yl-3-(trifluoromethyl)anilino]propanenitrile
SMILESCC(C)N(CCC#N)c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C14H16BrF3N2/c1-10(2)20(7-3-6-19)12-5-4-11(9-15)13(8-12)14(16,17)18/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeyQONGXNXLXXZULQ-UHFFFAOYSA-N
MW349.19 g/mol
LogP4.73
Rot. Bonds5

About 3-[4-(bromomethyl)-N-propan-2-yl-3-(trifluoromethyl)anilino]propanenitrile

3-[4-(bromomethyl)-N-propan-2-yl-3-(trifluoromethyl)anilino]propanenitrile (PubChem CID 107081858) has the molecular formula C14H16BrF3N2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-N-propan-2-yl-3-(trifluoromethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[4-(bromomethyl)-N-propan-2-yl-3-(trifluoromethyl)anilino]propanenitrile
PubChem CID107081858
Molecular FormulaC14H16BrF3N2
Molecular Weight349.19 g/mol
Exact Mass348.04
IUPAC Name3-[4-(bromomethyl)-N-propan-2-yl-3-(trifluoromethyl)anilino]propanenitrile
SMILESCC(C)N(CCC#N)c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C14H16BrF3N2/c1-10(2)20(7-3-6-19)12-5-4-11(9-15)13(8-12)14(16,17)18/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeyQONGXNXLXXZULQ-UHFFFAOYSA-N
XLogP4.73
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 54.73
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

2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 107085533
4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline
CID 107079849
4-(bromomethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)aniline
CID 107082173
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-[[3-(bromomethyl)quinolin-2-yl]-propan-2-ylamino]propanenitrile
CID 107081859
4-(bromomethyl)-3-(trifluoromethyl)benzonitrile
CID 58827160
4-N-propan-2-yl-4-N-propyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 43269261
4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline
CID 107084994
2-amino-4-[2-cyanoethyl(propan-2-yl)amino]benzoic acid
CID 113419770
1-(bromomethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene
CID 67219835
4-N-pentyl-4-N-propan-2-yl-2-(trifluoromethyl)benzene-1,4-diamine
CID 63402640

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)-N-propan-2-yl-3-(trifluoromethyl)anilino]propanenitrile?
The IUPAC name of 3-[4-(bromomethyl)-N-propan-2-yl-3-(trifluoromethyl)anilino]propanenitrile (CID 107081858) is 3-[4-(bromomethyl)-N-propan-2-yl-3-(trifluoromethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[4-(bromomethyl)-N-propan-2-yl-3-(trifluoromethyl)anilino]propanenitrile?
The canonical SMILES for 3-[4-(bromomethyl)-N-propan-2-yl-3-(trifluoromethyl)anilino]propanenitrile is CC(C)N(CCC#N)c1ccc(CBr)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(bromomethyl)-N-propan-2-yl-3-(trifluoromethyl)anilino]propanenitrile?
The InChIKey is QONGXNXLXXZULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N2/c1-10(2)20(7-3-6-19)12-5-4-11(9-15)13(8-12)14(16,17)18/h4-5,8,10H,3,7,9H2,1-2H3.
What are the key properties of 3-[4-(bromomethyl)-N-propan-2-yl-3-(trifluoromethyl)anilino]propanenitrile?
3-[4-(bromomethyl)-N-propan-2-yl-3-(trifluoromethyl)anilino]propanenitrile has a molecular weight of 349.19 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)-N-propan-2-yl-3-(trifluoromethyl)anilino]propanenitrile is sourced from PubChem (CID 107081858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).