2-(bromomethyl)-3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline

C12H14BrClF3N — CID 107082257

IUPAC2-(bromomethyl)-3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
SMILESCC(C)N(CC(F)(F)F)c1cccc(Cl)c1CBr
InChIInChI=1S/C12H14BrClF3N/c1-8(2)18(7-12(15,16)17)11-5-3-4-10(14)9(11)6-13/h3-5,8H,6-7H2,1-2H3
InChIKeyKMVKPKIFYVQCTD-UHFFFAOYSA-N
MW344.60 g/mol
LogP5.01
Rot. Bonds4

About 2-(bromomethyl)-3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline

2-(bromomethyl)-3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 107082257) has the molecular formula C12H14BrClF3N and a molecular weight of 344.60 g/mol. Its IUPAC name is 2-(bromomethyl)-3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name2-(bromomethyl)-3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID107082257
Molecular FormulaC12H14BrClF3N
Molecular Weight344.60 g/mol
Exact Mass343.00
IUPAC Name2-(bromomethyl)-3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
SMILESCC(C)N(CC(F)(F)F)c1cccc(Cl)c1CBr
InChIInChI=1S/C12H14BrClF3N/c1-8(2)18(7-12(15,16)17)11-5-3-4-10(14)9(11)6-13/h3-5,8H,6-7H2,1-2H3
InChIKeyKMVKPKIFYVQCTD-UHFFFAOYSA-N
XLogP5.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.60
LogP ≤ 55.01
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

[2-chloro-6-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]methanol
CID 55010201
4-(bromomethyl)-2-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 107082262
(1S)-1-[2-[propan-2-yl(2,2,2-trifluoroethyl)amino]phenyl]ethanol
CID 78940775
3-chloro-2-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 82981574
4-(bromomethyl)-2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 107082263
4-(bromomethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 107082268
2-(bromomethyl)-3-chloro-N-(2-fluorophenyl)-N-methylaniline
CID 107082621
N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-amine
CID 103142297
3-chloro-N-methyl-2-(methylaminomethyl)-N-(2,2,2-trifluoroethyl)aniline
CID 60893128
2-[3-chloro-2-(hydroxymethyl)-N-propan-2-ylanilino]acetamide
CID 54989045
3-chloro-2-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 60893129
2-(bromomethyl)-3-chloro-N-ethyl-N-(2-methylphenyl)aniline
CID 107079222

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 2-(bromomethyl)-3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline (CID 107082257) is 2-(bromomethyl)-3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 2-(bromomethyl)-3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 2-(bromomethyl)-3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline is CC(C)N(CC(F)(F)F)c1cccc(Cl)c1CBr.
What is the InChIKey of 2-(bromomethyl)-3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is KMVKPKIFYVQCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClF3N/c1-8(2)18(7-12(15,16)17)11-5-3-4-10(14)9(11)6-13/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 2-(bromomethyl)-3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline?
2-(bromomethyl)-3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 344.60 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 107082257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).