1-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethyl-4-nitrobenzene

C15H13F2NO3S — CID 66583977

IUPAC1-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(C)cc1Sc1cccc(OC(F)F)c1
InChIInChI=1S/C15H13F2NO3S/c1-9-7-14(10(2)6-13(9)18(19)20)22-12-5-3-4-11(8-12)21-15(16)17/h3-8,15H,1-2H3
InChIKeyVCPQUOPDYVGBQO-UHFFFAOYSA-N
MW325.34 g/mol
LogP4.96
Rot. Bonds5

About 1-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethyl-4-nitrobenzene

1-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethyl-4-nitrobenzene (PubChem CID 66583977) has the molecular formula C15H13F2NO3S and a molecular weight of 325.34 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethyl-4-nitrobenzene.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethyl-4-nitrobenzene
PubChem CID66583977
Molecular FormulaC15H13F2NO3S
Molecular Weight325.34 g/mol
Exact Mass325.06
IUPAC Name1-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(C)cc1Sc1cccc(OC(F)F)c1
InChIInChI=1S/C15H13F2NO3S/c1-9-7-14(10(2)6-13(9)18(19)20)22-12-5-3-4-11(8-12)21-15(16)17/h3-8,15H,1-2H3
InChIKeyVCPQUOPDYVGBQO-UHFFFAOYSA-N
XLogP4.96
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethyl-4-nitrobenzene?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethyl-4-nitrobenzene (CID 66583977) is 1-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethyl-4-nitrobenzene.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethyl-4-nitrobenzene?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethyl-4-nitrobenzene is Cc1cc([N+](=O)[O-])c(C)cc1Sc1cccc(OC(F)F)c1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethyl-4-nitrobenzene?
The InChIKey is VCPQUOPDYVGBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO3S/c1-9-7-14(10(2)6-13(9)18(19)20)22-12-5-3-4-11(8-12)21-15(16)17/h3-8,15H,1-2H3.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethyl-4-nitrobenzene?
1-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethyl-4-nitrobenzene has a molecular weight of 325.34 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]sulfanyl-2,5-dimethyl-4-nitrobenzene is sourced from PubChem (CID 66583977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).