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

C16H20FN3O — CID 12769547

IUPAC1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCc1ccc(CC(C(=O)C(C)(C)CF)n2cncn2)cc1
InChIInChI=1S/C16H20FN3O/c1-12-4-6-13(7-5-12)8-14(20-11-18-10-19-20)15(21)16(2,3)9-17/h4-7,10-11,14H,8-9H2,1-3H3
InChIKeyDNOGPEQXTXNGSX-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.94
Rot. Bonds6

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

1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)pentan-3-one (PubChem CID 12769547) 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-(1,2,4-triazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)pentan-3-one
PubChem CID12769547
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCc1ccc(CC(C(=O)C(C)(C)CF)n2cncn2)cc1
InChIInChI=1S/C16H20FN3O/c1-12-4-6-13(7-5-12)8-14(20-11-18-10-19-20)15(21)16(2,3)9-17/h4-7,10-11,14H,8-9H2,1-3H3
InChIKeyDNOGPEQXTXNGSX-UHFFFAOYSA-N
XLogP2.94
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)pentan-3-one?
The IUPAC name of 1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)pentan-3-one (CID 12769547) is 1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)pentan-3-one.
What is the SMILES notation for 1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)pentan-3-one?
The canonical SMILES for 1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)pentan-3-one is Cc1ccc(CC(C(=O)C(C)(C)CF)n2cncn2)cc1.
What is the InChIKey of 1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)pentan-3-one?
The InChIKey is DNOGPEQXTXNGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-12-4-6-13(7-5-12)8-14(20-11-18-10-19-20)15(21)16(2,3)9-17/h4-7,10-11,14H,8-9H2,1-3H3.
What are the key properties of 1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)pentan-3-one?
1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)pentan-3-one has a molecular weight of 289.35 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2,2-dimethyl-5-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)pentan-3-one is sourced from PubChem (CID 12769547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).