1-(5-fluoro-2-methylphenyl)-N,5,5-trimethylhex-3-yn-1-amine

C16H22FN — CID 114190250

IUPAC1-(5-fluoro-2-methylphenyl)-N,5,5-trimethylhex-3-yn-1-amine
SMILESCNC(CC#CC(C)(C)C)c1cc(F)ccc1C
InChIInChI=1S/C16H22FN/c1-12-8-9-13(17)11-14(12)15(18-5)7-6-10-16(2,3)4/h8-9,11,15,18H,7H2,1-5H3
InChIKeyNRZCWYLYRURCQX-UHFFFAOYSA-N
MW247.36 g/mol
LogP3.83
Rot. Bonds3

About 1-(5-fluoro-2-methylphenyl)-N,5,5-trimethylhex-3-yn-1-amine

1-(5-fluoro-2-methylphenyl)-N,5,5-trimethylhex-3-yn-1-amine (PubChem CID 114190250) has the molecular formula C16H22FN and a molecular weight of 247.36 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)-N,5,5-trimethylhex-3-yn-1-amine.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)-N,5,5-trimethylhex-3-yn-1-amine
PubChem CID114190250
Molecular FormulaC16H22FN
Molecular Weight247.36 g/mol
Exact Mass247.17
IUPAC Name1-(5-fluoro-2-methylphenyl)-N,5,5-trimethylhex-3-yn-1-amine
SMILESCNC(CC#CC(C)(C)C)c1cc(F)ccc1C
InChIInChI=1S/C16H22FN/c1-12-8-9-13(17)11-14(12)15(18-5)7-6-10-16(2,3)4/h8-9,11,15,18H,7H2,1-5H3
InChIKeyNRZCWYLYRURCQX-UHFFFAOYSA-N
XLogP3.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.83
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-(5-fluoro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine
CID 114190249
5,5,5-trifluoro-1-(5-fluoro-2-methylphenyl)-N-methylpentan-1-amine
CID 115516592
1-(5-fluoro-2-methylphenyl)-N-methyl-2-(2,4,6-trimethylphenyl)ethanamine
CID 63416549
1-(5-fluoro-2-methylphenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine
CID 112642936
1-(5-fluoro-2-methylphenyl)-N-methyl-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
CID 103475580
4-ethoxy-1-(5-fluoro-2-methylphenyl)-N-methylbutan-1-amine
CID 105142408
3-ethyl-1-(5-fluoro-2-methylphenyl)-N-methylheptan-1-amine
CID 63416460
[1-(5-fluoro-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]ethyl]hydrazine
CID 105302263
2-(3-fluoro-4-methoxyphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylethanamine
CID 62605096
1-(5-fluoro-2-methylphenyl)-N-methyl-1-(2,4,5-trimethylphenyl)methanamine
CID 64989956
1-(2-tert-butylphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 115852086
[1-(5-fluoro-2-methylphenyl)-4-methoxy-4-methylpentyl]hydrazine
CID 103026629

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methylphenyl)-N,5,5-trimethylhex-3-yn-1-amine?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)-N,5,5-trimethylhex-3-yn-1-amine (CID 114190250) is 1-(5-fluoro-2-methylphenyl)-N,5,5-trimethylhex-3-yn-1-amine.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)-N,5,5-trimethylhex-3-yn-1-amine?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)-N,5,5-trimethylhex-3-yn-1-amine is CNC(CC#CC(C)(C)C)c1cc(F)ccc1C.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)-N,5,5-trimethylhex-3-yn-1-amine?
The InChIKey is NRZCWYLYRURCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN/c1-12-8-9-13(17)11-14(12)15(18-5)7-6-10-16(2,3)4/h8-9,11,15,18H,7H2,1-5H3.
What are the key properties of 1-(5-fluoro-2-methylphenyl)-N,5,5-trimethylhex-3-yn-1-amine?
1-(5-fluoro-2-methylphenyl)-N,5,5-trimethylhex-3-yn-1-amine has a molecular weight of 247.36 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methylphenyl)-N,5,5-trimethylhex-3-yn-1-amine is sourced from PubChem (CID 114190250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).