1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)pentan-3-one

C16H20FN3O — CID 70534696

IUPAC1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)pentan-3-one
SMILESCc1ccc(CC(C(=O)C(C)(C)CF)c2ncn[nH]2)cc1
InChIInChI=1S/C16H20FN3O/c1-11-4-6-12(7-5-11)8-13(15-18-10-19-20-15)14(21)16(2,3)9-17/h4-7,10,13H,8-9H2,1-3H3,(H,18,19,20)
InChIKeyHUUYQGWIEDNBDO-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.00
Rot. Bonds6

About 1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)pentan-3-one

1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)pentan-3-one (PubChem CID 70534696) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)pentan-3-one.

Molecular Properties

Compound Name1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)pentan-3-one
PubChem CID70534696
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)pentan-3-one
SMILESCc1ccc(CC(C(=O)C(C)(C)CF)c2ncn[nH]2)cc1
InChIInChI=1S/C16H20FN3O/c1-11-4-6-12(7-5-11)8-13(15-18-10-19-20-15)14(21)16(2,3)9-17/h4-7,10,13H,8-9H2,1-3H3,(H,18,19,20)
InChIKeyHUUYQGWIEDNBDO-UHFFFAOYSA-N
XLogP3.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)pentan-3-one?
The IUPAC name of 1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)pentan-3-one (CID 70534696) is 1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)pentan-3-one.
What is the SMILES notation for 1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)pentan-3-one?
The canonical SMILES for 1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)pentan-3-one is Cc1ccc(CC(C(=O)C(C)(C)CF)c2ncn[nH]2)cc1.
What is the InChIKey of 1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)pentan-3-one?
The InChIKey is HUUYQGWIEDNBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-11-4-6-12(7-5-11)8-13(15-18-10-19-20-15)14(21)16(2,3)9-17/h4-7,10,13H,8-9H2,1-3H3,(H,18,19,20).
What are the key properties of 1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)pentan-3-one?
1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)pentan-3-one has a molecular weight of 289.35 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1H-1,2,4-triazol-5-yl)pentan-3-one is sourced from PubChem (CID 70534696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).