4-(bromomethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)aniline

C14H19BrF3NO — CID 107082173

IUPAC4-(bromomethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)aniline
SMILESCCN(c1ccc(CBr)c(C(F)(F)F)c1)C(C)COC
InChIInChI=1S/C14H19BrF3NO/c1-4-19(10(2)9-20-3)12-6-5-11(8-15)13(7-12)14(16,17)18/h5-7,10H,4,8-9H2,1-3H3
InChIKeyQIMVLQUILHUDIR-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.46
Rot. Bonds6

About 4-(bromomethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)aniline

4-(bromomethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)aniline (PubChem CID 107082173) has the molecular formula C14H19BrF3NO and a molecular weight of 354.21 g/mol. Its IUPAC name is 4-(bromomethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)aniline
PubChem CID107082173
Molecular FormulaC14H19BrF3NO
Molecular Weight354.21 g/mol
Exact Mass353.06
IUPAC Name4-(bromomethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)aniline
SMILESCCN(c1ccc(CBr)c(C(F)(F)F)c1)C(C)COC
InChIInChI=1S/C14H19BrF3NO/c1-4-19(10(2)9-20-3)12-6-5-11(8-15)13(7-12)14(16,17)18/h5-7,10H,4,8-9H2,1-3H3
InChIKeyQIMVLQUILHUDIR-UHFFFAOYSA-N
XLogP4.46
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.46
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-(aminomethyl)-N-(1-methoxypropan-2-yl)-N-methyl-3-(trifluoromethyl)aniline
CID 61450136
4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline
CID 107079849
4-(bromomethyl)-N-methyl-N-(4-methylphenyl)-3-(trifluoromethyl)aniline
CID 107082606
3-[4-(bromomethyl)-N-propan-2-yl-3-(trifluoromethyl)anilino]propanenitrile
CID 107081858
4-(2-aminoethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-methylaniline
CID 63785848
4-(bromomethyl)-N-(2,2-dimethylpropyl)-N-methyl-3-(trifluoromethyl)aniline
CID 107082381
4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline
CID 107084994
1-[4-[ethyl(1-methoxypropan-2-yl)amino]-2-hydroxyphenyl]ethanone
CID 79600850
4-(bromomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 107082045
2-(bromomethyl)-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)aniline
CID 107082189
4-N-ethyl-4-N-(1-methoxypropan-2-yl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83002388

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(bromomethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)aniline (CID 107082173) is 4-(bromomethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(bromomethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(bromomethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)aniline is CCN(c1ccc(CBr)c(C(F)(F)F)c1)C(C)COC.
What is the InChIKey of 4-(bromomethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)aniline?
The InChIKey is QIMVLQUILHUDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NO/c1-4-19(10(2)9-20-3)12-6-5-11(8-15)13(7-12)14(16,17)18/h5-7,10H,4,8-9H2,1-3H3.
What are the key properties of 4-(bromomethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)aniline?
4-(bromomethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)aniline has a molecular weight of 354.21 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 107082173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).