3-bromo-N-but-3-en-2-yl-5-(trifluoromethyl)aniline

C11H11BrF3N — CID 107907159

IUPAC3-bromo-N-but-3-en-2-yl-5-(trifluoromethyl)aniline
SMILESC=CC(C)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H11BrF3N/c1-3-7(2)16-10-5-8(11(13,14)15)4-9(12)6-10/h3-7,16H,1H2,2H3
InChIKeyLQSFFAFAWPLULX-UHFFFAOYSA-N
MW294.11 g/mol
LogP4.45
Rot. Bonds3

About 3-bromo-N-but-3-en-2-yl-5-(trifluoromethyl)aniline

3-bromo-N-but-3-en-2-yl-5-(trifluoromethyl)aniline (PubChem CID 107907159) has the molecular formula C11H11BrF3N and a molecular weight of 294.11 g/mol. Its IUPAC name is 3-bromo-N-but-3-en-2-yl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-but-3-en-2-yl-5-(trifluoromethyl)aniline
PubChem CID107907159
Molecular FormulaC11H11BrF3N
Molecular Weight294.11 g/mol
Exact Mass293.00
IUPAC Name3-bromo-N-but-3-en-2-yl-5-(trifluoromethyl)aniline
SMILESC=CC(C)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H11BrF3N/c1-3-7(2)16-10-5-8(11(13,14)15)4-9(12)6-10/h3-7,16H,1H2,2H3
InChIKeyLQSFFAFAWPLULX-UHFFFAOYSA-N
XLogP4.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.11
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-propan-2-yl-5-(trifluoromethyl)aniline
CID 65491386
3-bromo-N-(1,1-dimethoxypropan-2-yl)-5-(trifluoromethyl)aniline
CID 65490001
3-bromo-N-(2-methylpentan-3-yl)-5-(trifluoromethyl)aniline
CID 65489006
3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-(trifluoromethyl)aniline
CID 65490812
3-bromo-N-(1-ethoxypropan-2-yl)-5-(trifluoromethyl)aniline
CID 113493159
2-[3-bromo-5-(trifluoromethyl)anilino]-N-tert-butylpropanamide
CID 65489625
3-bromo-N-[1-(3-fluorophenyl)ethyl]-5-(trifluoromethyl)aniline
CID 65491388
methyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate
CID 65489041
5-bromo-N-but-3-en-2-yl-3-(trifluoromethyl)pyridin-2-amine
CID 106796376
3-bromo-N-[2-(3-methylbutoxy)ethyl]-5-(trifluoromethyl)aniline
CID 65490632
2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]propanamide
CID 65490818
3-[3-bromo-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898660

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-but-3-en-2-yl-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-but-3-en-2-yl-5-(trifluoromethyl)aniline (CID 107907159) is 3-bromo-N-but-3-en-2-yl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-but-3-en-2-yl-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-but-3-en-2-yl-5-(trifluoromethyl)aniline is C=CC(C)Nc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-N-but-3-en-2-yl-5-(trifluoromethyl)aniline?
The InChIKey is LQSFFAFAWPLULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3N/c1-3-7(2)16-10-5-8(11(13,14)15)4-9(12)6-10/h3-7,16H,1H2,2H3.
What are the key properties of 3-bromo-N-but-3-en-2-yl-5-(trifluoromethyl)aniline?
3-bromo-N-but-3-en-2-yl-5-(trifluoromethyl)aniline has a molecular weight of 294.11 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-but-3-en-2-yl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 107907159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).