4-bromo-2-chloro-N-(2,2-difluoro-2-phenylethyl)aniline

C14H11BrClF2N — CID 116788818

IUPAC4-bromo-2-chloro-N-(2,2-difluoro-2-phenylethyl)aniline
SMILESFC(F)(CNc1ccc(Br)cc1Cl)c1ccccc1
InChIInChI=1S/C14H11BrClF2N/c15-11-6-7-13(12(16)8-11)19-9-14(17,18)10-4-2-1-3-5-10/h1-8,19H,9H2
InChIKeyKBUQXXYSLDQLEJ-UHFFFAOYSA-N
MW346.60 g/mol
LogP5.31
Rot. Bonds4

About 4-bromo-2-chloro-N-(2,2-difluoro-2-phenylethyl)aniline

4-bromo-2-chloro-N-(2,2-difluoro-2-phenylethyl)aniline (PubChem CID 116788818) has the molecular formula C14H11BrClF2N and a molecular weight of 346.60 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-(2,2-difluoro-2-phenylethyl)aniline.

Molecular Properties

Compound Name4-bromo-2-chloro-N-(2,2-difluoro-2-phenylethyl)aniline
PubChem CID116788818
Molecular FormulaC14H11BrClF2N
Molecular Weight346.60 g/mol
Exact Mass344.97
IUPAC Name4-bromo-2-chloro-N-(2,2-difluoro-2-phenylethyl)aniline
SMILESFC(F)(CNc1ccc(Br)cc1Cl)c1ccccc1
InChIInChI=1S/C14H11BrClF2N/c15-11-6-7-13(12(16)8-11)19-9-14(17,18)10-4-2-1-3-5-10/h1-8,19H,9H2
InChIKeyKBUQXXYSLDQLEJ-UHFFFAOYSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.60
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-(2,2-difluoro-2-phenylethyl)aniline?
The IUPAC name of 4-bromo-2-chloro-N-(2,2-difluoro-2-phenylethyl)aniline (CID 116788818) is 4-bromo-2-chloro-N-(2,2-difluoro-2-phenylethyl)aniline.
What is the SMILES notation for 4-bromo-2-chloro-N-(2,2-difluoro-2-phenylethyl)aniline?
The canonical SMILES for 4-bromo-2-chloro-N-(2,2-difluoro-2-phenylethyl)aniline is FC(F)(CNc1ccc(Br)cc1Cl)c1ccccc1.
What is the InChIKey of 4-bromo-2-chloro-N-(2,2-difluoro-2-phenylethyl)aniline?
The InChIKey is KBUQXXYSLDQLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClF2N/c15-11-6-7-13(12(16)8-11)19-9-14(17,18)10-4-2-1-3-5-10/h1-8,19H,9H2.
What are the key properties of 4-bromo-2-chloro-N-(2,2-difluoro-2-phenylethyl)aniline?
4-bromo-2-chloro-N-(2,2-difluoro-2-phenylethyl)aniline has a molecular weight of 346.60 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-(2,2-difluoro-2-phenylethyl)aniline is sourced from PubChem (CID 116788818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).