4-(bromomethyl)-N-methyl-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline

C15H19BrF3NO — CID 107081247

IUPAC4-(bromomethyl)-N-methyl-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline
SMILESCN(CC1CCCCO1)c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C15H19BrF3NO/c1-20(10-13-4-2-3-7-21-13)12-6-5-11(9-16)14(8-12)15(17,18)19/h5-6,8,13H,2-4,7,9-10H2,1H3
InChIKeySLOKPIZXZAWIGT-UHFFFAOYSA-N
MW366.22 g/mol
LogP4.61
Rot. Bonds4

About 4-(bromomethyl)-N-methyl-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline

4-(bromomethyl)-N-methyl-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline (PubChem CID 107081247) has the molecular formula C15H19BrF3NO and a molecular weight of 366.22 g/mol. Its IUPAC name is 4-(bromomethyl)-N-methyl-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-methyl-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline
PubChem CID107081247
Molecular FormulaC15H19BrF3NO
Molecular Weight366.22 g/mol
Exact Mass365.06
IUPAC Name4-(bromomethyl)-N-methyl-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline
SMILESCN(CC1CCCCO1)c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C15H19BrF3NO/c1-20(10-13-4-2-3-7-21-13)12-6-5-11(9-16)14(8-12)15(17,18)19/h5-6,8,13H,2-4,7,9-10H2,1H3
InChIKeySLOKPIZXZAWIGT-UHFFFAOYSA-N
XLogP4.61
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 54.61
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-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 94198194
4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline
CID 107079849
4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 107081236
1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 61431772
4-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81116723
3-(bromomethyl)-N-methyl-N-(oxan-2-ylmethyl)quinolin-2-amine
CID 107081248
4-(aminomethyl)-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 43591832
2-bromo-4-[methyl(oxan-2-ylmethyl)amino]benzenecarbothioamide
CID 107277466
N-methyl-N-[[(2R)-oxan-2-yl]methyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 124536730
N-methyl-N-(oxan-2-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 61432168
2-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile
CID 113295571
1-[2-amino-4-[methyl(oxan-2-ylmethyl)amino]phenyl]ethanone
CID 104528515

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-methyl-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(bromomethyl)-N-methyl-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline (CID 107081247) is 4-(bromomethyl)-N-methyl-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(bromomethyl)-N-methyl-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(bromomethyl)-N-methyl-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline is CN(CC1CCCCO1)c1ccc(CBr)c(C(F)(F)F)c1.
What is the InChIKey of 4-(bromomethyl)-N-methyl-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline?
The InChIKey is SLOKPIZXZAWIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3NO/c1-20(10-13-4-2-3-7-21-13)12-6-5-11(9-16)14(8-12)15(17,18)19/h5-6,8,13H,2-4,7,9-10H2,1H3.
What are the key properties of 4-(bromomethyl)-N-methyl-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline?
4-(bromomethyl)-N-methyl-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline has a molecular weight of 366.22 g/mol, XLogP of 4.61, 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-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 107081247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).