4-(2-bromo-2-chloro-1,1,2-trifluoroethyl)-2-methylaniline

C9H8BrClF3N — CID 10017826

IUPAC4-(2-bromo-2-chloro-1,1,2-trifluoroethyl)-2-methylaniline
SMILESCc1cc(C(F)(F)C(F)(Cl)Br)ccc1N
InChIInChI=1S/C9H8BrClF3N/c1-5-4-6(2-3-7(5)15)8(12,13)9(10,11)14/h2-4H,15H2,1H3
InChIKeyNRHDFRSTVILBAX-UHFFFAOYSA-N
MW302.52 g/mol
LogP3.93
Rot. Bonds2

About 4-(2-bromo-2-chloro-1,1,2-trifluoroethyl)-2-methylaniline

4-(2-bromo-2-chloro-1,1,2-trifluoroethyl)-2-methylaniline (PubChem CID 10017826) has the molecular formula C9H8BrClF3N and a molecular weight of 302.52 g/mol. Its IUPAC name is 4-(2-bromo-2-chloro-1,1,2-trifluoroethyl)-2-methylaniline.

Molecular Properties

Compound Name4-(2-bromo-2-chloro-1,1,2-trifluoroethyl)-2-methylaniline
PubChem CID10017826
Molecular FormulaC9H8BrClF3N
Molecular Weight302.52 g/mol
Exact Mass300.95
IUPAC Name4-(2-bromo-2-chloro-1,1,2-trifluoroethyl)-2-methylaniline
SMILESCc1cc(C(F)(F)C(F)(Cl)Br)ccc1N
InChIInChI=1S/C9H8BrClF3N/c1-5-4-6(2-3-7(5)15)8(12,13)9(10,11)14/h2-4H,15H2,1H3
InChIKeyNRHDFRSTVILBAX-UHFFFAOYSA-N
XLogP3.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-2-chloro-1,1,2-trifluoroethyl)-2-methylaniline?
The IUPAC name of 4-(2-bromo-2-chloro-1,1,2-trifluoroethyl)-2-methylaniline (CID 10017826) is 4-(2-bromo-2-chloro-1,1,2-trifluoroethyl)-2-methylaniline.
What is the SMILES notation for 4-(2-bromo-2-chloro-1,1,2-trifluoroethyl)-2-methylaniline?
The canonical SMILES for 4-(2-bromo-2-chloro-1,1,2-trifluoroethyl)-2-methylaniline is Cc1cc(C(F)(F)C(F)(Cl)Br)ccc1N.
What is the InChIKey of 4-(2-bromo-2-chloro-1,1,2-trifluoroethyl)-2-methylaniline?
The InChIKey is NRHDFRSTVILBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClF3N/c1-5-4-6(2-3-7(5)15)8(12,13)9(10,11)14/h2-4H,15H2,1H3.
What are the key properties of 4-(2-bromo-2-chloro-1,1,2-trifluoroethyl)-2-methylaniline?
4-(2-bromo-2-chloro-1,1,2-trifluoroethyl)-2-methylaniline has a molecular weight of 302.52 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-2-chloro-1,1,2-trifluoroethyl)-2-methylaniline is sourced from PubChem (CID 10017826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).