4-[2-bromo-4-(trifluoromethyl)phenyl]but-3-en-1-amine

C11H11BrF3N — CID 170488006

IUPAC4-[2-bromo-4-(trifluoromethyl)phenyl]but-3-en-1-amine
SMILESNCCC=Cc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C11H11BrF3N/c12-10-7-9(11(13,14)15)5-4-8(10)3-1-2-6-16/h1,3-5,7H,2,6,16H2
InChIKeyLEZURZOUSJRMTP-UHFFFAOYSA-N
MW294.11 g/mol
LogP3.83
Rot. Bonds3

About 4-[2-bromo-4-(trifluoromethyl)phenyl]but-3-en-1-amine

4-[2-bromo-4-(trifluoromethyl)phenyl]but-3-en-1-amine (PubChem CID 170488006) has the molecular formula C11H11BrF3N and a molecular weight of 294.11 g/mol. Its IUPAC name is 4-[2-bromo-4-(trifluoromethyl)phenyl]but-3-en-1-amine.

Molecular Properties

Compound Name4-[2-bromo-4-(trifluoromethyl)phenyl]but-3-en-1-amine
PubChem CID170488006
Molecular FormulaC11H11BrF3N
Molecular Weight294.11 g/mol
Exact Mass293.00
IUPAC Name4-[2-bromo-4-(trifluoromethyl)phenyl]but-3-en-1-amine
SMILESNCCC=Cc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C11H11BrF3N/c12-10-7-9(11(13,14)15)5-4-8(10)3-1-2-6-16/h1,3-5,7H,2,6,16H2
InChIKeyLEZURZOUSJRMTP-UHFFFAOYSA-N
XLogP3.83
TPSA26.02 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 ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-4-(trifluoromethyl)phenyl]but-3-en-1-amine?
The IUPAC name of 4-[2-bromo-4-(trifluoromethyl)phenyl]but-3-en-1-amine (CID 170488006) is 4-[2-bromo-4-(trifluoromethyl)phenyl]but-3-en-1-amine.
What is the SMILES notation for 4-[2-bromo-4-(trifluoromethyl)phenyl]but-3-en-1-amine?
The canonical SMILES for 4-[2-bromo-4-(trifluoromethyl)phenyl]but-3-en-1-amine is NCCC=Cc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 4-[2-bromo-4-(trifluoromethyl)phenyl]but-3-en-1-amine?
The InChIKey is LEZURZOUSJRMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3N/c12-10-7-9(11(13,14)15)5-4-8(10)3-1-2-6-16/h1,3-5,7H,2,6,16H2.
What are the key properties of 4-[2-bromo-4-(trifluoromethyl)phenyl]but-3-en-1-amine?
4-[2-bromo-4-(trifluoromethyl)phenyl]but-3-en-1-amine has a molecular weight of 294.11 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-4-(trifluoromethyl)phenyl]but-3-en-1-amine is sourced from PubChem (CID 170488006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).