3-(7-chloro-1,1-difluoroheptyl)-1H-quinoxalin-2-one

C15H17ClF2N2O — CID 71653952

IUPAC3-(7-chloro-1,1-difluoroheptyl)-1H-quinoxalin-2-one
SMILESO=c1[nH]c2ccccc2nc1C(F)(F)CCCCCCCl
InChIInChI=1S/C15H17ClF2N2O/c16-10-6-2-1-5-9-15(17,18)13-14(21)20-12-8-4-3-7-11(12)19-13/h3-4,7-8H,1-2,5-6,9-10H2,(H,20,21)
InChIKeyCWYIWCZFYCTKNU-UHFFFAOYSA-N
MW314.76 g/mol
LogP4.20
Rot. Bonds7

About 3-(7-chloro-1,1-difluoroheptyl)-1H-quinoxalin-2-one

3-(7-chloro-1,1-difluoroheptyl)-1H-quinoxalin-2-one (PubChem CID 71653952) has the molecular formula C15H17ClF2N2O and a molecular weight of 314.76 g/mol. Its IUPAC name is 3-(7-chloro-1,1-difluoroheptyl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-(7-chloro-1,1-difluoroheptyl)-1H-quinoxalin-2-one
PubChem CID71653952
Molecular FormulaC15H17ClF2N2O
Molecular Weight314.76 g/mol
Exact Mass314.10
IUPAC Name3-(7-chloro-1,1-difluoroheptyl)-1H-quinoxalin-2-one
SMILESO=c1[nH]c2ccccc2nc1C(F)(F)CCCCCCCl
InChIInChI=1S/C15H17ClF2N2O/c16-10-6-2-1-5-9-15(17,18)13-14(21)20-12-8-4-3-7-11(12)19-13/h3-4,7-8H,1-2,5-6,9-10H2,(H,20,21)
InChIKeyCWYIWCZFYCTKNU-UHFFFAOYSA-N
XLogP4.20
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.76
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-1H-quinoxalin-2-one
CID 122576122
3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-quinoxalin-2-one
CID 175542430
N-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-amine
CID 113327793
3-(1,1-difluorobut-3-enyl)-6-methyl-1H-quinoxalin-2-one
CID 118203406
3-(azidomethyl)-1H-quinoxalin-2-one
CID 55137763
3-(1H-benzimidazole-2-carbonyl)-1H-quinoxalin-2-one
CID 13425945
N-(1H-benzimidazol-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83058649
3-[bis(2-methylpropyl)phosphoryl]-1H-quinoxalin-2-one
CID 132601229
3-(1H-benzimidazol-2-yl)-7-(diethylamino)-1H-quinolin-2-one
CID 147955054
3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-1H-quinoxalin-2-one
CID 103864994
3-[(3,4-dichlorophenoxy)methyl]-1H-quinoxalin-2-one
CID 22642574
N-(3-methoxy-2,2-dimethylpropyl)-3-oxo-4H-quinoxaline-2-carboxamide
CID 56714407

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-1,1-difluoroheptyl)-1H-quinoxalin-2-one?
The IUPAC name of 3-(7-chloro-1,1-difluoroheptyl)-1H-quinoxalin-2-one (CID 71653952) is 3-(7-chloro-1,1-difluoroheptyl)-1H-quinoxalin-2-one.
What is the SMILES notation for 3-(7-chloro-1,1-difluoroheptyl)-1H-quinoxalin-2-one?
The canonical SMILES for 3-(7-chloro-1,1-difluoroheptyl)-1H-quinoxalin-2-one is O=c1[nH]c2ccccc2nc1C(F)(F)CCCCCCCl.
What is the InChIKey of 3-(7-chloro-1,1-difluoroheptyl)-1H-quinoxalin-2-one?
The InChIKey is CWYIWCZFYCTKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF2N2O/c16-10-6-2-1-5-9-15(17,18)13-14(21)20-12-8-4-3-7-11(12)19-13/h3-4,7-8H,1-2,5-6,9-10H2,(H,20,21).
What are the key properties of 3-(7-chloro-1,1-difluoroheptyl)-1H-quinoxalin-2-one?
3-(7-chloro-1,1-difluoroheptyl)-1H-quinoxalin-2-one has a molecular weight of 314.76 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-1,1-difluoroheptyl)-1H-quinoxalin-2-one is sourced from PubChem (CID 71653952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).