1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene

C8H6ClF2NO3 — CID 118850656

IUPAC1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1OC(F)F
InChIInChI=1S/C8H6ClF2NO3/c1-4-2-6(12(13)14)5(9)3-7(4)15-8(10)11/h2-3,8H,1H3
InChIKeyJILPXCRFDJFKTI-UHFFFAOYSA-N
MW237.59 g/mol
LogP3.16
Rot. Bonds3

About 1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene

1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene (PubChem CID 118850656) has the molecular formula C8H6ClF2NO3 and a molecular weight of 237.59 g/mol. Its IUPAC name is 1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene
PubChem CID118850656
Molecular FormulaC8H6ClF2NO3
Molecular Weight237.59 g/mol
Exact Mass237.00
IUPAC Name1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1OC(F)F
InChIInChI=1S/C8H6ClF2NO3/c1-4-2-6(12(13)14)5(9)3-7(4)15-8(10)11/h2-3,8H,1H3
InChIKeyJILPXCRFDJFKTI-UHFFFAOYSA-N
XLogP3.16
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.59
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

1,2-dichloro-4-(difluoromethoxy)-5-methylbenzene
CID 118812254
3-(5-chloro-2-methyl-4-nitrophenoxy)azetidine
CID 115556274
1-[2-chloro-4-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171006601
2-bromo-5-(5-chloro-2-methyl-4-nitrophenoxy)-1,3-dimethylbenzene
CID 107724224
2-(difluoromethoxy)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 171027770
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389
5-bromo-1-(difluoromethoxy)-2-methyl-3-nitrobenzene
CID 118805782
3-chloro-2-(difluoromethoxy)-1-methyl-4-nitrobenzene
CID 134625946
1,4-dichloro-2-(2,5-dichloro-4-nitrophenoxy)-5-nitrobenzene
CID 57162217
(3S)-3-(5-chloro-2-methyl-4-nitrophenoxy)piperidine
CID 115556289
1-(difluoromethoxy)-4,5-difluoro-2-nitrobenzene
CID 118835888
[2-chloro-4-(difluoromethoxy)-5-methylphenyl]methanol
CID 164895571

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene?
The IUPAC name of 1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene (CID 118850656) is 1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene.
What is the SMILES notation for 1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene?
The canonical SMILES for 1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene is Cc1cc([N+](=O)[O-])c(Cl)cc1OC(F)F.
What is the InChIKey of 1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene?
The InChIKey is JILPXCRFDJFKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO3/c1-4-2-6(12(13)14)5(9)3-7(4)15-8(10)11/h2-3,8H,1H3.
What are the key properties of 1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene?
1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene has a molecular weight of 237.59 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene is sourced from PubChem (CID 118850656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).