4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline

C14H19BrF3NS — CID 107084994

IUPAC4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline
SMILESCCC(CSC)N(C)c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C14H19BrF3NS/c1-4-11(9-20-3)19(2)12-6-5-10(8-15)13(7-12)14(16,17)18/h5-7,11H,4,8-9H2,1-3H3
InChIKeyDNUVMJLMKRWGEP-UHFFFAOYSA-N
MW370.28 g/mol
LogP5.18
Rot. Bonds6

About 4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline

4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline (PubChem CID 107084994) has the molecular formula C14H19BrF3NS and a molecular weight of 370.28 g/mol. Its IUPAC name is 4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline
PubChem CID107084994
Molecular FormulaC14H19BrF3NS
Molecular Weight370.28 g/mol
Exact Mass369.04
IUPAC Name4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline
SMILESCCC(CSC)N(C)c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C14H19BrF3NS/c1-4-11(9-20-3)19(2)12-6-5-10(8-15)13(7-12)14(16,17)18/h5-7,11H,4,8-9H2,1-3H3
InChIKeyDNUVMJLMKRWGEP-UHFFFAOYSA-N
XLogP5.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.28
LogP ≤ 55.18
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-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 112656935
4-(aminomethyl)-N-methyl-N-pentan-3-yl-3-(trifluoromethyl)aniline
CID 43570547
5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 115985875
4-(bromomethyl)-N-cyclopropyl-N-methyl-3-(trifluoromethyl)aniline
CID 107079849
2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 107085533
[2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]methanol
CID 112661769
4-(bromomethyl)-N-(2,2-dimethylpropyl)-N-methyl-3-(trifluoromethyl)aniline
CID 107082381
4-(bromomethyl)-N-methyl-N-(4-methylphenyl)-3-(trifluoromethyl)aniline
CID 107082606
2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 107085009
1-[4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanol
CID 112661746
4-(aminomethyl)-N-methyl-N-(3-methylbutan-2-yl)-3-(trifluoromethyl)aniline
CID 43569586
4-(2-aminobutyl)-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 115988039

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline (CID 107084994) is 4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline is CCC(CSC)N(C)c1ccc(CBr)c(C(F)(F)F)c1.
What is the InChIKey of 4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline?
The InChIKey is DNUVMJLMKRWGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NS/c1-4-11(9-20-3)19(2)12-6-5-10(8-15)13(7-12)14(16,17)18/h5-7,11H,4,8-9H2,1-3H3.
What are the key properties of 4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline?
4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline has a molecular weight of 370.28 g/mol, XLogP of 5.18, 6 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-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 107084994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).