1-(3,4,5-trifluorophenyl)pent-4-yn-1-amine

C11H10F3N — CID 63657908

IUPAC1-(3,4,5-trifluorophenyl)pent-4-yn-1-amine
SMILESC#CCCC(N)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H10F3N/c1-2-3-4-10(15)7-5-8(12)11(14)9(13)6-7/h1,5-6,10H,3-4,15H2
InChIKeyHXWNTMBRFMPYRE-UHFFFAOYSA-N
MW213.20 g/mol
LogP2.52
Rot. Bonds3

About 1-(3,4,5-trifluorophenyl)pent-4-yn-1-amine

1-(3,4,5-trifluorophenyl)pent-4-yn-1-amine (PubChem CID 63657908) has the molecular formula C11H10F3N and a molecular weight of 213.20 g/mol. Its IUPAC name is 1-(3,4,5-trifluorophenyl)pent-4-yn-1-amine.

Molecular Properties

Compound Name1-(3,4,5-trifluorophenyl)pent-4-yn-1-amine
PubChem CID63657908
Molecular FormulaC11H10F3N
Molecular Weight213.20 g/mol
Exact Mass213.08
IUPAC Name1-(3,4,5-trifluorophenyl)pent-4-yn-1-amine
SMILESC#CCCC(N)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H10F3N/c1-2-3-4-10(15)7-5-8(12)11(14)9(13)6-7/h1,5-6,10H,3-4,15H2
InChIKeyHXWNTMBRFMPYRE-UHFFFAOYSA-N
XLogP2.52
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(3,4,5-trifluorophenyl)butane-1,4-diamine;hydrochloride
CID 171225390
(1R)-2-fluoro-1-(3,4,5-trifluorophenyl)ethanamine
CID 124707183
(1S)-4-methyl-1-(3,4,5-trifluorophenyl)pentan-1-amine
CID 171225417
1-(4-bromo-2,6-difluorophenyl)pent-4-yn-1-amine
CID 115859648
(1R)-1-(3,4,5-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171205823
1-(3,4,5-trifluorophenyl)nonan-1-amine
CID 63417456
1-(2,5-difluorophenyl)pent-4-yn-1-amine
CID 63672748
(1S)-1-(3,4,5-trifluorophenyl)propan-1-amine
CID 55255857
1-(3,4,5-trifluorophenyl)ethane-1,2-diamine;dihydrochloride
CID 71758657
(1R)-1-(3,4,5-trifluorophenyl)pent-4-en-1-amine;hydrochloride
CID 171205839
(2R)-2-amino-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride
CID 171225420
1-(5-bromothiophen-3-yl)pent-4-yn-1-amine
CID 105149125

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trifluorophenyl)pent-4-yn-1-amine?
The IUPAC name of 1-(3,4,5-trifluorophenyl)pent-4-yn-1-amine (CID 63657908) is 1-(3,4,5-trifluorophenyl)pent-4-yn-1-amine.
What is the SMILES notation for 1-(3,4,5-trifluorophenyl)pent-4-yn-1-amine?
The canonical SMILES for 1-(3,4,5-trifluorophenyl)pent-4-yn-1-amine is C#CCCC(N)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-(3,4,5-trifluorophenyl)pent-4-yn-1-amine?
The InChIKey is HXWNTMBRFMPYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N/c1-2-3-4-10(15)7-5-8(12)11(14)9(13)6-7/h1,5-6,10H,3-4,15H2.
What are the key properties of 1-(3,4,5-trifluorophenyl)pent-4-yn-1-amine?
1-(3,4,5-trifluorophenyl)pent-4-yn-1-amine has a molecular weight of 213.20 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trifluorophenyl)pent-4-yn-1-amine is sourced from PubChem (CID 63657908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).