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

C12H12F3N — CID 105033744

IUPAC1-(2,3,4-trifluorophenyl)hex-5-yn-1-amine
SMILESC#CCCCC(N)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H12F3N/c1-2-3-4-5-10(16)8-6-7-9(13)12(15)11(8)14/h1,6-7,10H,3-5,16H2
InChIKeyXFWMBWZEMJWXRC-UHFFFAOYSA-N
MW227.23 g/mol
LogP2.91
Rot. Bonds4

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

1-(2,3,4-trifluorophenyl)hex-5-yn-1-amine (PubChem CID 105033744) has the molecular formula C12H12F3N and a molecular weight of 227.23 g/mol. Its IUPAC name is 1-(2,3,4-trifluorophenyl)hex-5-yn-1-amine.

Molecular Properties

Compound Name1-(2,3,4-trifluorophenyl)hex-5-yn-1-amine
PubChem CID105033744
Molecular FormulaC12H12F3N
Molecular Weight227.23 g/mol
Exact Mass227.09
IUPAC Name1-(2,3,4-trifluorophenyl)hex-5-yn-1-amine
SMILESC#CCCCC(N)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H12F3N/c1-2-3-4-5-10(16)8-6-7-9(13)12(15)11(8)14/h1,6-7,10H,3-5,16H2
InChIKeyXFWMBWZEMJWXRC-UHFFFAOYSA-N
XLogP2.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 52.91
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'}

Analyze 1-(2,3,4-trifluorophenyl)hex-5-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-amine
CID 105028635
(1R)-1-(2,3,4-trifluorophenyl)pentan-1-amine;hydrochloride
CID 171205782
(1S)-3-fluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride
CID 171225366
1-(2,5-difluorophenyl)pent-4-yn-1-amine
CID 63672748
1-(2-chlorofuran-3-yl)hex-5-yn-1-amine
CID 106692996
(2R)-2-amino-2-(2,3,4-trifluorophenyl)ethanol;hydrochloride
CID 171225380
N',N'-diethyl-1-(2,3,4-trifluorophenyl)propane-1,3-diamine
CID 79087025
1-(3,4,5-trifluorophenyl)pent-4-yn-1-amine
CID 63657908
(1R)-1-(2,3-difluorophenyl)butane-1,4-diamine
CID 171204126
(1R)-1-(2,3-difluoro-4-methylphenyl)propane-1,3-diamine
CID 131057437
2-cyclopropyl-1-(2,3,4-trifluorophenyl)ethanamine
CID 79016147
1-(5-chloro-2-methylphenyl)pent-4-yn-1-amine
CID 115859365

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-trifluorophenyl)hex-5-yn-1-amine?
The IUPAC name of 1-(2,3,4-trifluorophenyl)hex-5-yn-1-amine (CID 105033744) is 1-(2,3,4-trifluorophenyl)hex-5-yn-1-amine.
What is the SMILES notation for 1-(2,3,4-trifluorophenyl)hex-5-yn-1-amine?
The canonical SMILES for 1-(2,3,4-trifluorophenyl)hex-5-yn-1-amine is C#CCCCC(N)c1ccc(F)c(F)c1F.
What is the InChIKey of 1-(2,3,4-trifluorophenyl)hex-5-yn-1-amine?
The InChIKey is XFWMBWZEMJWXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N/c1-2-3-4-5-10(16)8-6-7-9(13)12(15)11(8)14/h1,6-7,10H,3-5,16H2.
What are the key properties of 1-(2,3,4-trifluorophenyl)hex-5-yn-1-amine?
1-(2,3,4-trifluorophenyl)hex-5-yn-1-amine has a molecular weight of 227.23 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-trifluorophenyl)hex-5-yn-1-amine is sourced from PubChem (CID 105033744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).