4-(bromomethyl)-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline

C13H17BrF3N — CID 107082263

IUPAC4-(bromomethyl)-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
SMILESCc1cc(CBr)ccc1N(CC(F)(F)F)C(C)C
InChIInChI=1S/C13H17BrF3N/c1-9(2)18(8-13(15,16)17)12-5-4-11(7-14)6-10(12)3/h4-6,9H,7-8H2,1-3H3
InChIKeyMKBPIYIQFHIMFV-UHFFFAOYSA-N
MW324.18 g/mol
LogP4.67
Rot. Bonds4

About 4-(bromomethyl)-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline

4-(bromomethyl)-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 107082263) has the molecular formula C13H17BrF3N and a molecular weight of 324.18 g/mol. Its IUPAC name is 4-(bromomethyl)-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID107082263
Molecular FormulaC13H17BrF3N
Molecular Weight324.18 g/mol
Exact Mass323.05
IUPAC Name4-(bromomethyl)-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
SMILESCc1cc(CBr)ccc1N(CC(F)(F)F)C(C)C
InChIInChI=1S/C13H17BrF3N/c1-9(2)18(8-13(15,16)17)12-5-4-11(7-14)6-10(12)3/h4-6,9H,7-8H2,1-3H3
InChIKeyMKBPIYIQFHIMFV-UHFFFAOYSA-N
XLogP4.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-2-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 107082262
4-(bromomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 107082268
3-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 55008708
4-methyl-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 62590706
4-(aminomethyl)-2-methyl-N-propan-2-yl-N-propylaniline
CID 60930279
2-(bromomethyl)-3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 107082257
4-(bromomethyl)-N-(1-cyclopropylethyl)-N,2-dimethylaniline
CID 107080392
4-(bromomethyl)-N-cyclobutyl-N,2-dimethylaniline
CID 107085198
4-(aminomethyl)-N-butan-2-yl-N-ethyl-2-methylaniline
CID 60930401
4-methyl-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 62302137
2-(1-aminoethyl)-5-bromo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 82968921
2-[4-(aminomethyl)-2-methyl-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107481543

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 4-(bromomethyl)-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline (CID 107082263) is 4-(bromomethyl)-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 4-(bromomethyl)-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 4-(bromomethyl)-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline is Cc1cc(CBr)ccc1N(CC(F)(F)F)C(C)C.
What is the InChIKey of 4-(bromomethyl)-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is MKBPIYIQFHIMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N/c1-9(2)18(8-13(15,16)17)12-5-4-11(7-14)6-10(12)3/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 4-(bromomethyl)-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline?
4-(bromomethyl)-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 324.18 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 107082263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).