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

C15H20FN — CID 114190249

IUPAC1-(5-fluoro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine
SMILESCc1ccc(F)cc1C(N)CC#CC(C)(C)C
InChIInChI=1S/C15H20FN/c1-11-7-8-12(16)10-13(11)14(17)6-5-9-15(2,3)4/h7-8,10,14H,6,17H2,1-4H3
InChIKeyRFUIJZWZKKXDMH-UHFFFAOYSA-N
MW233.33 g/mol
LogP3.57
Rot. Bonds2

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

1-(5-fluoro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine (PubChem CID 114190249) has the molecular formula C15H20FN and a molecular weight of 233.33 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine
PubChem CID114190249
Molecular FormulaC15H20FN
Molecular Weight233.33 g/mol
Exact Mass233.16
IUPAC Name1-(5-fluoro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine
SMILESCc1ccc(F)cc1C(N)CC#CC(C)(C)C
InChIInChI=1S/C15H20FN/c1-11-7-8-12(16)10-13(11)14(17)6-5-9-15(2,3)4/h7-8,10,14H,6,17H2,1-4H3
InChIKeyRFUIJZWZKKXDMH-UHFFFAOYSA-N
XLogP3.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 53.57
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)-N,5,5-trimethylhex-3-yn-1-amine
CID 114190250
2-fluoro-1-(5-fluoro-2-methylphenyl)ethanamine
CID 130059756
1-(4-chloro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine
CID 114190565
(1R)-3,3,3-trifluoro-1-(5-fluoro-2-methylphenyl)propan-1-amine
CID 103694276
3,3,3-trifluoro-1-(5-fluoro-2-methylphenyl)propan-1-amine
CID 62790723
(1R)-1-(5-fluoro-2-methylphenyl)ethane-1,2-diamine;hydrochloride
CID 66517054
1-(5-fluoro-2-methylphenyl)propan-1-amine;hydrochloride
CID 138110336
5,5-dimethyl-1-(2,4,6-trimethylphenyl)hex-3-yn-1-amine
CID 114190634
(1R)-1-(5-fluoro-2-methylphenyl)pentane-1,5-diamine
CID 171204385
1-(5-fluoro-2-methylphenyl)-2-(4-methylphenyl)sulfanylethanamine
CID 66065190
1-(5-fluoro-2-methylphenyl)-2-methylpropan-1-amine
CID 60730207
1-(5-fluoro-2-methylphenyl)-2-(3-methylphenyl)sulfanylethanamine
CID 66088925

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine (CID 114190249) is 1-(5-fluoro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine is Cc1ccc(F)cc1C(N)CC#CC(C)(C)C.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine?
The InChIKey is RFUIJZWZKKXDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN/c1-11-7-8-12(16)10-13(11)14(17)6-5-9-15(2,3)4/h7-8,10,14H,6,17H2,1-4H3.
What are the key properties of 1-(5-fluoro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine?
1-(5-fluoro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine has a molecular weight of 233.33 g/mol, XLogP of 3.57, 2 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)-5,5-dimethylhex-3-yn-1-amine is sourced from PubChem (CID 114190249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).