4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline

C14H17BrF3NO — CID 107081236

IUPAC4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline
SMILESCN(CC1CCCO1)c1ccc(CBr)cc1C(F)(F)F
InChIInChI=1S/C14H17BrF3NO/c1-19(9-11-3-2-6-20-11)13-5-4-10(8-15)7-12(13)14(16,17)18/h4-5,7,11H,2-3,6,8-9H2,1H3
InChIKeyLFKAYUPLKUESHW-UHFFFAOYSA-N
MW352.19 g/mol
LogP4.22
Rot. Bonds4

About 4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline

4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline (PubChem CID 107081236) has the molecular formula C14H17BrF3NO and a molecular weight of 352.19 g/mol. Its IUPAC name is 4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline
PubChem CID107081236
Molecular FormulaC14H17BrF3NO
Molecular Weight352.19 g/mol
Exact Mass351.04
IUPAC Name4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline
SMILESCN(CC1CCCO1)c1ccc(CBr)cc1C(F)(F)F
InChIInChI=1S/C14H17BrF3NO/c1-19(9-11-3-2-6-20-11)13-5-4-10(8-15)7-12(13)14(16,17)18/h4-5,7,11H,2-3,6,8-9H2,1H3
InChIKeyLFKAYUPLKUESHW-UHFFFAOYSA-N
XLogP4.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 54.22
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)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 107081234
1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 61431772
4-(bromomethyl)-N-methyl-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 107081247
4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 94198194
2-[methyl(oxolan-2-ylmethyl)amino]-5-(trifluoromethyl)benzoic acid
CID 62702531
4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 63059542
4-fluoro-1-N-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 61431331
4-(2-aminopropyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 63817737
4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 61432117
2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 81149095
5-(bromomethyl)-N-methyl-N-(oxan-2-ylmethyl)pyridin-2-amine
CID 107081253
5-(bromomethyl)-N,3-dimethyl-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 107081226

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline (CID 107081236) is 4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline is CN(CC1CCCO1)c1ccc(CBr)cc1C(F)(F)F.
What is the InChIKey of 4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline?
The InChIKey is LFKAYUPLKUESHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO/c1-19(9-11-3-2-6-20-11)13-5-4-10(8-15)7-12(13)14(16,17)18/h4-5,7,11H,2-3,6,8-9H2,1H3.
What are the key properties of 4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline?
4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline has a molecular weight of 352.19 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 107081236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).