(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine

C12H13BrF3N — CID 171207213

IUPAC(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine
SMILESC=CCC[C@@H](N)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H13BrF3N/c1-2-3-4-11(17)9-7-8(12(14,15)16)5-6-10(9)13/h2,5-7,11H,1,3-4,17H2/t11-/m1/s1
InChIKeyAQJUQTRCWKBRTI-LLVKDONJSA-N
MW308.14 g/mol
LogP4.43
Rot. Bonds4

About (1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine

(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine (PubChem CID 171207213) has the molecular formula C12H13BrF3N and a molecular weight of 308.14 g/mol. Its IUPAC name is (1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine.

Molecular Properties

Compound Name(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine
PubChem CID171207213
Molecular FormulaC12H13BrF3N
Molecular Weight308.14 g/mol
Exact Mass307.02
IUPAC Name(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine
SMILESC=CCC[C@@H](N)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H13BrF3N/c1-2-3-4-11(17)9-7-8(12(14,15)16)5-6-10(9)13/h2,5-7,11H,1,3-4,17H2/t11-/m1/s1
InChIKeyAQJUQTRCWKBRTI-LLVKDONJSA-N
XLogP4.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 104992641
(4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171226799
1-(2-bromo-5-methylphenyl)pent-4-en-1-amine
CID 104987802
(2R)-2-amino-2-[2-bromo-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171226794
(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethanamine
CID 171226771
(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313733
(1R)-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride
CID 171199075
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
CID 171278983
(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 28501880
1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
CID 43825554
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]pent-4-en-1-amine
CID 171207433
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171229179

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine?
The IUPAC name of (1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine (CID 171207213) is (1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine.
What is the SMILES notation for (1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine?
The canonical SMILES for (1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine is C=CCC[C@@H](N)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of (1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine?
The InChIKey is AQJUQTRCWKBRTI-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13BrF3N/c1-2-3-4-11(17)9-7-8(12(14,15)16)5-6-10(9)13/h2,5-7,11H,1,3-4,17H2/t11-/m1/s1.
What are the key properties of (1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine?
(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine has a molecular weight of 308.14 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine is sourced from PubChem (CID 171207213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).