4-bromo-N-(3-phenylprop-2-ynyl)-3-(trifluoromethyl)aniline

C16H11BrF3N — CID 64854742

IUPAC4-bromo-N-(3-phenylprop-2-ynyl)-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCC#Cc2ccccc2)ccc1Br
InChIInChI=1S/C16H11BrF3N/c17-15-9-8-13(11-14(15)16(18,19)20)21-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,21H,10H2
InChIKeyYQUZWKJWUGOLRS-UHFFFAOYSA-N
MW354.17 g/mol
LogP4.93
Rot. Bonds2

About 4-bromo-N-(3-phenylprop-2-ynyl)-3-(trifluoromethyl)aniline

4-bromo-N-(3-phenylprop-2-ynyl)-3-(trifluoromethyl)aniline (PubChem CID 64854742) has the molecular formula C16H11BrF3N and a molecular weight of 354.17 g/mol. Its IUPAC name is 4-bromo-N-(3-phenylprop-2-ynyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(3-phenylprop-2-ynyl)-3-(trifluoromethyl)aniline
PubChem CID64854742
Molecular FormulaC16H11BrF3N
Molecular Weight354.17 g/mol
Exact Mass353.00
IUPAC Name4-bromo-N-(3-phenylprop-2-ynyl)-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCC#Cc2ccccc2)ccc1Br
InChIInChI=1S/C16H11BrF3N/c17-15-9-8-13(11-14(15)16(18,19)20)21-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,21H,10H2
InChIKeyYQUZWKJWUGOLRS-UHFFFAOYSA-N
XLogP4.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline
CID 82867360
4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline
CID 63487578
4-bromo-N-butyl-3-(trifluoromethyl)aniline
CID 43228567
2,5-dibromo-N-(3-phenylprop-2-ynyl)aniline
CID 63492916
4-bromo-N-(3-fluoropropyl)-3-(trifluoromethyl)aniline
CID 81106703
4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-(trifluoromethyl)aniline
CID 112589166
4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 105403156
4-(3-phenylprop-2-ynylamino)benzoic acid
CID 13017537
3-iodo-N-(3-phenylprop-2-ynyl)aniline
CID 62340514
4-bromo-N-[(3,5-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 60789653
3-N,3-N,4-trimethyl-1-N-(3-phenylprop-2-ynyl)benzene-1,3-diamine
CID 115378046
N-[2-[4-bromo-3-(trifluoromethyl)anilino]ethyl]acetamide
CID 103604165

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-phenylprop-2-ynyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(3-phenylprop-2-ynyl)-3-(trifluoromethyl)aniline (CID 64854742) is 4-bromo-N-(3-phenylprop-2-ynyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(3-phenylprop-2-ynyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(3-phenylprop-2-ynyl)-3-(trifluoromethyl)aniline is FC(F)(F)c1cc(NCC#Cc2ccccc2)ccc1Br.
What is the InChIKey of 4-bromo-N-(3-phenylprop-2-ynyl)-3-(trifluoromethyl)aniline?
The InChIKey is YQUZWKJWUGOLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3N/c17-15-9-8-13(11-14(15)16(18,19)20)21-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,21H,10H2.
What are the key properties of 4-bromo-N-(3-phenylprop-2-ynyl)-3-(trifluoromethyl)aniline?
4-bromo-N-(3-phenylprop-2-ynyl)-3-(trifluoromethyl)aniline has a molecular weight of 354.17 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-phenylprop-2-ynyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 64854742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).