3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline

C11H11BrF3NO — CID 107336219

IUPAC3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline
SMILESC=CCCNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H11BrF3NO/c1-2-3-6-16-8-4-5-10(9(12)7-8)17-11(13,14)15/h2,4-5,7,16H,1,3,6H2
InChIKeySYTHJRJQWNAJAO-UHFFFAOYSA-N
MW310.11 g/mol
LogP4.34
Rot. Bonds5

About 3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline

3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline (PubChem CID 107336219) has the molecular formula C11H11BrF3NO and a molecular weight of 310.11 g/mol. Its IUPAC name is 3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline
PubChem CID107336219
Molecular FormulaC11H11BrF3NO
Molecular Weight310.11 g/mol
Exact Mass309.00
IUPAC Name3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline
SMILESC=CCCNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H11BrF3NO/c1-2-3-6-16-8-4-5-10(9(12)7-8)17-11(13,14)15/h2,4-5,7,16H,1,3,6H2
InChIKeySYTHJRJQWNAJAO-UHFFFAOYSA-N
XLogP4.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline
CID 107336373
3-bromo-N-hex-5-en-2-yl-4-(trifluoromethoxy)aniline
CID 107335831
2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide
CID 107336163
5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol
CID 107336208
3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 107336186
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336097
4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol
CID 107336011
2-bromo-4-hept-6-enoxy-1-(trifluoromethoxy)benzene
CID 107007309
3-bromo-N-(2,2-diethoxyethyl)-4-(trifluoromethoxy)aniline
CID 107336309
(Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid
CID 107336587
2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide
CID 107336196

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline (CID 107336219) is 3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline is C=CCCNc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline?
The InChIKey is SYTHJRJQWNAJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO/c1-2-3-6-16-8-4-5-10(9(12)7-8)17-11(13,14)15/h2,4-5,7,16H,1,3,6H2.
What are the key properties of 3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline?
3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline has a molecular weight of 310.11 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 107336219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).