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

C12H13BrF3N — CID 105004541

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CC(N)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H13BrF3N/c1-7(2)5-11(17)8-3-4-10(13)9(6-8)12(14,15)16/h3-6,11H,17H2,1-2H3
InChIKeyUVBDBFCTOZMRHS-UHFFFAOYSA-N
MW308.14 g/mol
LogP4.43
Rot. Bonds2

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

1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-amine (PubChem CID 105004541) has the molecular formula C12H13BrF3N and a molecular weight of 308.14 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-amine
PubChem CID105004541
Molecular FormulaC12H13BrF3N
Molecular Weight308.14 g/mol
Exact Mass307.02
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CC(N)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H13BrF3N/c1-7(2)5-11(17)8-3-4-10(13)9(6-8)12(14,15)16/h3-6,11H,17H2,1-2H3
InChIKeyUVBDBFCTOZMRHS-UHFFFAOYSA-N
XLogP4.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 54.43
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

1-(4-Bromophenyl)ethylamine
CID 91175
4-Bromo-alpha-methylbenzeneethanamine
CID 205668
(R)-4-bromo-alpha-methylbenzylamine
CID 853000
(S)-1-(3-bromophenyl)ethanamine
CID 9952938
(1R)-1-(3-(Trifluoromethyl)phenyl)ethylamine
CID 2782448
(alphaS)-4-Bromo-alpha-methylbenzenemethanamine
CID 852999
(R)-1-(3-bromophenyl)ethanamine
CID 22831503
1-(4-Bromo-2,5-difluorophenyl)-2-aminopropane
CID 44567544
trans-(1S,2R)-2-(4-bromo-2,3-difluorophenyl)cyclopropan-1-amine
CID 168278131
cis-(1R,2R)-2-(4-bromo-2,3-difluorophenyl)cyclopropan-1-amine
CID 168294610
1-(2-Bromophenyl)ethan-1-amine
CID 3825290
(1S)-1-[3-(Trifluoromethyl)phenyl]ethylamine
CID 7023585

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-amine?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-amine (CID 105004541) is 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-amine?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-amine is CC(C)=CC(N)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-amine?
The InChIKey is UVBDBFCTOZMRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3N/c1-7(2)5-11(17)8-3-4-10(13)9(6-8)12(14,15)16/h3-6,11H,17H2,1-2H3.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-amine?
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-amine has a molecular weight of 308.14 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-amine is sourced from PubChem (CID 105004541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).