1-[4-bromo-2-(trifluoromethyl)phenyl]pent-4-yn-1-amine

C12H11BrF3N — CID 63642768

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]pent-4-yn-1-amine
SMILESC#CCCC(N)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H11BrF3N/c1-2-3-4-11(17)9-6-5-8(13)7-10(9)12(14,15)16/h1,5-7,11H,3-4,17H2
InChIKeyBTIUPQUTXRRIDI-UHFFFAOYSA-N
MW306.13 g/mol
LogP3.88
Rot. Bonds3

About 1-[4-bromo-2-(trifluoromethyl)phenyl]pent-4-yn-1-amine

1-[4-bromo-2-(trifluoromethyl)phenyl]pent-4-yn-1-amine (PubChem CID 63642768) has the molecular formula C12H11BrF3N and a molecular weight of 306.13 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]pent-4-yn-1-amine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]pent-4-yn-1-amine
PubChem CID63642768
Molecular FormulaC12H11BrF3N
Molecular Weight306.13 g/mol
Exact Mass305.00
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]pent-4-yn-1-amine
SMILESC#CCCC(N)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H11BrF3N/c1-2-3-4-11(17)9-6-5-8(13)7-10(9)12(14,15)16/h1,5-7,11H,3-4,17H2
InChIKeyBTIUPQUTXRRIDI-UHFFFAOYSA-N
XLogP3.88
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.13
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine
CID 63642769
1-(2,4-dibromophenyl)pent-4-yn-1-amine
CID 107945868
1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 64566197
1-[4-bromo-2-(trifluoromethyl)phenyl]hexan-1-amine
CID 55187013
1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methylhexan-1-amine
CID 83161775
1-(5-bromo-2-chlorophenyl)pent-4-yn-1-amine
CID 115859145
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 62690862
1-[4-bromo-2-(trifluoromethyl)phenyl]-2-ethoxyethanamine
CID 79574373
1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine
CID 115859575
2-(5-bromo-3-pyridinyl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanamine
CID 104801818
1-(4-bromo-2,6-difluorophenyl)pent-4-yn-1-amine
CID 115859648
1-(2,4-dibromophenyl)pent-4-ynylhydrazine
CID 107948243

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]pent-4-yn-1-amine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]pent-4-yn-1-amine (CID 63642768) is 1-[4-bromo-2-(trifluoromethyl)phenyl]pent-4-yn-1-amine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]pent-4-yn-1-amine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]pent-4-yn-1-amine is C#CCCC(N)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]pent-4-yn-1-amine?
The InChIKey is BTIUPQUTXRRIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N/c1-2-3-4-11(17)9-6-5-8(13)7-10(9)12(14,15)16/h1,5-7,11H,3-4,17H2.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]pent-4-yn-1-amine?
1-[4-bromo-2-(trifluoromethyl)phenyl]pent-4-yn-1-amine has a molecular weight of 306.13 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]pent-4-yn-1-amine is sourced from PubChem (CID 63642768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).