4-bromo-N-(2-phenylcyclopropyl)-2-(trifluoromethyl)aniline

C16H13BrF3N — CID 65484003

IUPAC4-bromo-N-(2-phenylcyclopropyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NC1CC1c1ccccc1
InChIInChI=1S/C16H13BrF3N/c17-11-6-7-14(13(8-11)16(18,19)20)21-15-9-12(15)10-4-2-1-3-5-10/h1-8,12,15,21H,9H2
InChIKeyVVEFSCHHJAZGKQ-UHFFFAOYSA-N
MW356.19 g/mol
LogP5.44
Rot. Bonds3

About 4-bromo-N-(2-phenylcyclopropyl)-2-(trifluoromethyl)aniline

4-bromo-N-(2-phenylcyclopropyl)-2-(trifluoromethyl)aniline (PubChem CID 65484003) has the molecular formula C16H13BrF3N and a molecular weight of 356.19 g/mol. Its IUPAC name is 4-bromo-N-(2-phenylcyclopropyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(2-phenylcyclopropyl)-2-(trifluoromethyl)aniline
PubChem CID65484003
Molecular FormulaC16H13BrF3N
Molecular Weight356.19 g/mol
Exact Mass355.02
IUPAC Name4-bromo-N-(2-phenylcyclopropyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NC1CC1c1ccccc1
InChIInChI=1S/C16H13BrF3N/c17-11-6-7-14(13(8-11)16(18,19)20)21-15-9-12(15)10-4-2-1-3-5-10/h1-8,12,15,21H,9H2
InChIKeyVVEFSCHHJAZGKQ-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.19
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-phenylcyclopropyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(2-phenylcyclopropyl)-2-(trifluoromethyl)aniline (CID 65484003) is 4-bromo-N-(2-phenylcyclopropyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(2-phenylcyclopropyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(2-phenylcyclopropyl)-2-(trifluoromethyl)aniline is FC(F)(F)c1cc(Br)ccc1NC1CC1c1ccccc1.
What is the InChIKey of 4-bromo-N-(2-phenylcyclopropyl)-2-(trifluoromethyl)aniline?
The InChIKey is VVEFSCHHJAZGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3N/c17-11-6-7-14(13(8-11)16(18,19)20)21-15-9-12(15)10-4-2-1-3-5-10/h1-8,12,15,21H,9H2.
What are the key properties of 4-bromo-N-(2-phenylcyclopropyl)-2-(trifluoromethyl)aniline?
4-bromo-N-(2-phenylcyclopropyl)-2-(trifluoromethyl)aniline has a molecular weight of 356.19 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-phenylcyclopropyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 65484003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).