3-bromo-N-hex-5-en-2-yl-4-(trifluoromethoxy)aniline

C13H15BrF3NO — CID 107335831

IUPAC3-bromo-N-hex-5-en-2-yl-4-(trifluoromethoxy)aniline
SMILESC=CCCC(C)Nc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H15BrF3NO/c1-3-4-5-9(2)18-10-6-7-12(11(14)8-10)19-13(15,16)17/h3,6-9,18H,1,4-5H2,2H3
InChIKeyLEDBNLMQWZSPDV-UHFFFAOYSA-N
MW338.17 g/mol
LogP5.11
Rot. Bonds6

About 3-bromo-N-hex-5-en-2-yl-4-(trifluoromethoxy)aniline

3-bromo-N-hex-5-en-2-yl-4-(trifluoromethoxy)aniline (PubChem CID 107335831) has the molecular formula C13H15BrF3NO and a molecular weight of 338.17 g/mol. Its IUPAC name is 3-bromo-N-hex-5-en-2-yl-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-N-hex-5-en-2-yl-4-(trifluoromethoxy)aniline
PubChem CID107335831
Molecular FormulaC13H15BrF3NO
Molecular Weight338.17 g/mol
Exact Mass337.03
IUPAC Name3-bromo-N-hex-5-en-2-yl-4-(trifluoromethoxy)aniline
SMILESC=CCCC(C)Nc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H15BrF3NO/c1-3-4-5-9(2)18-10-6-7-12(11(14)8-10)19-13(15,16)17/h3,6-9,18H,1,4-5H2,2H3
InChIKeyLEDBNLMQWZSPDV-UHFFFAOYSA-N
XLogP5.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.17
LogP ≤ 55.11
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline
CID 107336219
3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline
CID 107336373
4-bromo-N-hex-5-en-2-yl-3-methylaniline
CID 104655310
3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 107336186
3-chloro-N-hex-5-en-2-yl-4-methoxyaniline
CID 104583800
4-chloro-N-hex-5-en-2-yl-3-methoxyaniline
CID 107270538
3-chloro-N-hex-5-en-2-yl-4-propoxyaniline
CID 113437888
5-bromo-N-hex-5-en-2-ylpyridin-3-amine
CID 104583994
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
N-hex-5-en-2-yl-4-methylaniline
CID 75525041
5-amino-N-[3-bromo-4-(trifluoromethoxy)phenyl]hexanamide
CID 107336414
3-(difluoromethyl)-N-hex-5-en-2-ylaniline
CID 104584125

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-hex-5-en-2-yl-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-N-hex-5-en-2-yl-4-(trifluoromethoxy)aniline (CID 107335831) is 3-bromo-N-hex-5-en-2-yl-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-N-hex-5-en-2-yl-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-N-hex-5-en-2-yl-4-(trifluoromethoxy)aniline is C=CCCC(C)Nc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-N-hex-5-en-2-yl-4-(trifluoromethoxy)aniline?
The InChIKey is LEDBNLMQWZSPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO/c1-3-4-5-9(2)18-10-6-7-12(11(14)8-10)19-13(15,16)17/h3,6-9,18H,1,4-5H2,2H3.
What are the key properties of 3-bromo-N-hex-5-en-2-yl-4-(trifluoromethoxy)aniline?
3-bromo-N-hex-5-en-2-yl-4-(trifluoromethoxy)aniline has a molecular weight of 338.17 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-hex-5-en-2-yl-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 107335831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).