1-(2-fluoro-4-methylphenyl)hex-4-yn-1-amine

C13H16FN — CID 105037331

IUPAC1-(2-fluoro-4-methylphenyl)hex-4-yn-1-amine
SMILESCC#CCCC(N)c1ccc(C)cc1F
InChIInChI=1S/C13H16FN/c1-3-4-5-6-13(15)11-8-7-10(2)9-12(11)14/h7-9,13H,5-6,15H2,1-2H3
InChIKeyQVXBTPHGPIRKIA-UHFFFAOYSA-N
MW205.28 g/mol
LogP2.94
Rot. Bonds3

About 1-(2-fluoro-4-methylphenyl)hex-4-yn-1-amine

1-(2-fluoro-4-methylphenyl)hex-4-yn-1-amine (PubChem CID 105037331) has the molecular formula C13H16FN and a molecular weight of 205.28 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylphenyl)hex-4-yn-1-amine.

Molecular Properties

Compound Name1-(2-fluoro-4-methylphenyl)hex-4-yn-1-amine
PubChem CID105037331
Molecular FormulaC13H16FN
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name1-(2-fluoro-4-methylphenyl)hex-4-yn-1-amine
SMILESCC#CCCC(N)c1ccc(C)cc1F
InChIInChI=1S/C13H16FN/c1-3-4-5-6-13(15)11-8-7-10(2)9-12(11)14/h7-9,13H,5-6,15H2,1-2H3
InChIKeyQVXBTPHGPIRKIA-UHFFFAOYSA-N
XLogP2.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 52.94
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

(1S)-1-(2-fluoro-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171221484
(1S)-2-fluoro-1-(2-fluoro-4-methylphenyl)ethanamine
CID 131226334
(1S)-3-fluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine;hydrochloride
CID 171221503
1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine
CID 112631075
1-(2,5-difluorophenyl)hex-4-yn-1-amine
CID 104805650
1-(4-chloro-2,5-difluorophenyl)hex-4-yn-1-amine
CID 105037120
(1S)-1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171221516
(2R)-2-amino-2-(2-fluoro-4-methylphenyl)ethanol;hydrochloride
CID 171221518
(2S)-2-amino-2-(2-fluoro-4-methylphenyl)ethanol;hydrochloride
CID 171201973
2-(3,5-dimethylphenyl)-1-(2-fluoro-4-methylphenyl)ethanamine
CID 115800392
1-(3-fluoro-4-methylphenyl)hex-4-yn-1-amine
CID 104804543
(1R)-3,3-difluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine
CID 131289236

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylphenyl)hex-4-yn-1-amine?
The IUPAC name of 1-(2-fluoro-4-methylphenyl)hex-4-yn-1-amine (CID 105037331) is 1-(2-fluoro-4-methylphenyl)hex-4-yn-1-amine.
What is the SMILES notation for 1-(2-fluoro-4-methylphenyl)hex-4-yn-1-amine?
The canonical SMILES for 1-(2-fluoro-4-methylphenyl)hex-4-yn-1-amine is CC#CCCC(N)c1ccc(C)cc1F.
What is the InChIKey of 1-(2-fluoro-4-methylphenyl)hex-4-yn-1-amine?
The InChIKey is QVXBTPHGPIRKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN/c1-3-4-5-6-13(15)11-8-7-10(2)9-12(11)14/h7-9,13H,5-6,15H2,1-2H3.
What are the key properties of 1-(2-fluoro-4-methylphenyl)hex-4-yn-1-amine?
1-(2-fluoro-4-methylphenyl)hex-4-yn-1-amine has a molecular weight of 205.28 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylphenyl)hex-4-yn-1-amine is sourced from PubChem (CID 105037331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).