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

C12H14BrClF3N — CID 107082262

IUPAC4-(bromomethyl)-2-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
SMILESCC(C)N(CC(F)(F)F)c1ccc(CBr)cc1Cl
InChIInChI=1S/C12H14BrClF3N/c1-8(2)18(7-12(15,16)17)11-4-3-9(6-13)5-10(11)14/h3-5,8H,6-7H2,1-2H3
InChIKeyUBOHVOOSBCHDGW-UHFFFAOYSA-N
MW344.60 g/mol
LogP5.01
Rot. Bonds4

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

4-(bromomethyl)-2-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 107082262) has the molecular formula C12H14BrClF3N and a molecular weight of 344.60 g/mol. Its IUPAC name is 4-(bromomethyl)-2-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-2-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID107082262
Molecular FormulaC12H14BrClF3N
Molecular Weight344.60 g/mol
Exact Mass343.00
IUPAC Name4-(bromomethyl)-2-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
SMILESCC(C)N(CC(F)(F)F)c1ccc(CBr)cc1Cl
InChIInChI=1S/C12H14BrClF3N/c1-8(2)18(7-12(15,16)17)11-4-3-9(6-13)5-10(11)14/h3-5,8H,6-7H2,1-2H3
InChIKeyUBOHVOOSBCHDGW-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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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 4-(bromomethyl)-2-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline (CID 107082262) is 4-(bromomethyl)-2-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 4-(bromomethyl)-2-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 4-(bromomethyl)-2-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline is CC(C)N(CC(F)(F)F)c1ccc(CBr)cc1Cl.
What is the InChIKey of 4-(bromomethyl)-2-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is UBOHVOOSBCHDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClF3N/c1-8(2)18(7-12(15,16)17)11-4-3-9(6-13)5-10(11)14/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 4-(bromomethyl)-2-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline?
4-(bromomethyl)-2-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 4-(bromomethyl)-2-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 107082262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).