6-(2,3,4-trifluorophenyl)hex-5-yn-1-amine

C12H12F3N — CID 106208717

IUPAC6-(2,3,4-trifluorophenyl)hex-5-yn-1-amine
SMILESNCCCCC#Cc1ccc(F)c(F)c1F
InChIInChI=1S/C12H12F3N/c13-10-7-6-9(11(14)12(10)15)5-3-1-2-4-8-16/h6-7H,1-2,4,8,16H2
InChIKeyRRKHHIGFYPXOQN-UHFFFAOYSA-N
MW227.23 g/mol
LogP2.58
Rot. Bonds3

About 6-(2,3,4-trifluorophenyl)hex-5-yn-1-amine

6-(2,3,4-trifluorophenyl)hex-5-yn-1-amine (PubChem CID 106208717) has the molecular formula C12H12F3N and a molecular weight of 227.23 g/mol. Its IUPAC name is 6-(2,3,4-trifluorophenyl)hex-5-yn-1-amine.

Molecular Properties

Compound Name6-(2,3,4-trifluorophenyl)hex-5-yn-1-amine
PubChem CID106208717
Molecular FormulaC12H12F3N
Molecular Weight227.23 g/mol
Exact Mass227.09
IUPAC Name6-(2,3,4-trifluorophenyl)hex-5-yn-1-amine
SMILESNCCCCC#Cc1ccc(F)c(F)c1F
InChIInChI=1S/C12H12F3N/c13-10-7-6-9(11(14)12(10)15)5-3-1-2-4-8-16/h6-7H,1-2,4,8,16H2
InChIKeyRRKHHIGFYPXOQN-UHFFFAOYSA-N
XLogP2.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3,4-trifluorophenyl)hex-5-yn-1-amine?
The IUPAC name of 6-(2,3,4-trifluorophenyl)hex-5-yn-1-amine (CID 106208717) is 6-(2,3,4-trifluorophenyl)hex-5-yn-1-amine.
What is the SMILES notation for 6-(2,3,4-trifluorophenyl)hex-5-yn-1-amine?
The canonical SMILES for 6-(2,3,4-trifluorophenyl)hex-5-yn-1-amine is NCCCCC#Cc1ccc(F)c(F)c1F.
What is the InChIKey of 6-(2,3,4-trifluorophenyl)hex-5-yn-1-amine?
The InChIKey is RRKHHIGFYPXOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N/c13-10-7-6-9(11(14)12(10)15)5-3-1-2-4-8-16/h6-7H,1-2,4,8,16H2.
What are the key properties of 6-(2,3,4-trifluorophenyl)hex-5-yn-1-amine?
6-(2,3,4-trifluorophenyl)hex-5-yn-1-amine has a molecular weight of 227.23 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,4-trifluorophenyl)hex-5-yn-1-amine is sourced from PubChem (CID 106208717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).