5-bromo-2-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)aniline

C12H14BrClF3N — CID 63566929

IUPAC5-bromo-2-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCCCN(CC(F)(F)F)c1cc(Br)ccc1CCl
InChIInChI=1S/C12H14BrClF3N/c1-2-5-18(8-12(15,16)17)11-6-10(13)4-3-9(11)7-14/h3-4,6H,2,5,7-8H2,1H3
InChIKeyOODWDSYSVVOIDC-UHFFFAOYSA-N
MW344.60 g/mol
LogP4.97
Rot. Bonds5

About 5-bromo-2-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)aniline

5-bromo-2-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 63566929) has the molecular formula C12H14BrClF3N and a molecular weight of 344.60 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID63566929
Molecular FormulaC12H14BrClF3N
Molecular Weight344.60 g/mol
Exact Mass343.00
IUPAC Name5-bromo-2-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCCCN(CC(F)(F)F)c1cc(Br)ccc1CCl
InChIInChI=1S/C12H14BrClF3N/c1-2-5-18(8-12(15,16)17)11-6-10(13)4-3-9(11)7-14/h3-4,6H,2,5,7-8H2,1H3
InChIKeyOODWDSYSVVOIDC-UHFFFAOYSA-N
XLogP4.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.60
LogP ≤ 54.97
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

5-bromo-2-[(cyclopropylamino)methyl]-N-propyl-N-(2,2,2-trifluoroethyl)aniline
CID 63553253
2-(chloromethyl)-4-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)aniline
CID 63567113
2-(aminomethyl)-5-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
CID 55008972
5-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 114890593
5-bromo-2-[1-(methylamino)ethyl]-N-propyl-N-(2,2,2-trifluoroethyl)aniline
CID 82968783
2-(2-aminopropyl)-5-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
CID 63795586
5-bromo-2-(chloromethyl)-N-cyclopropyl-N-propylaniline
CID 43270621
4-(aminomethyl)-3-bromo-N-propyl-N-(2,2,2-trifluoroethyl)aniline
CID 107274847
2-(aminomethyl)-5-bromo-N-ethyl-N-propylaniline
CID 43268985
5-bromo-2-(chloromethyl)-N,N-dimethylaniline;hydrochloride
CID 173377979
2-(2-aminobutyl)-5-chloro-N-propyl-N-(2,2,2-trifluoroethyl)aniline
CID 114861073
3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 82797615

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 5-bromo-2-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)aniline (CID 63566929) is 5-bromo-2-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 5-bromo-2-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)aniline is CCCN(CC(F)(F)F)c1cc(Br)ccc1CCl.
What is the InChIKey of 5-bromo-2-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is OODWDSYSVVOIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClF3N/c1-2-5-18(8-12(15,16)17)11-6-10(13)4-3-9(11)7-14/h3-4,6H,2,5,7-8H2,1H3.
What are the key properties of 5-bromo-2-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)aniline?
5-bromo-2-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 344.60 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(chloromethyl)-N-propyl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 63566929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).