1-chloro-4-(difluoromethoxy)-2-nitro-3-(trifluoromethyl)benzene

C8H3ClF5NO3 — CID 171007606

IUPAC1-chloro-4-(difluoromethoxy)-2-nitro-3-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1c(Cl)ccc(OC(F)F)c1C(F)(F)F
InChIInChI=1S/C8H3ClF5NO3/c9-3-1-2-4(18-7(10)11)5(8(12,13)14)6(3)15(16)17/h1-2,7H
InChIKeyWSYWANZJRVGGKV-UHFFFAOYSA-N
MW291.56 g/mol
LogP3.87
Rot. Bonds3

About 1-chloro-4-(difluoromethoxy)-2-nitro-3-(trifluoromethyl)benzene

1-chloro-4-(difluoromethoxy)-2-nitro-3-(trifluoromethyl)benzene (PubChem CID 171007606) has the molecular formula C8H3ClF5NO3 and a molecular weight of 291.56 g/mol. Its IUPAC name is 1-chloro-4-(difluoromethoxy)-2-nitro-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(difluoromethoxy)-2-nitro-3-(trifluoromethyl)benzene
PubChem CID171007606
Molecular FormulaC8H3ClF5NO3
Molecular Weight291.56 g/mol
Exact Mass290.97
IUPAC Name1-chloro-4-(difluoromethoxy)-2-nitro-3-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1c(Cl)ccc(OC(F)F)c1C(F)(F)F
InChIInChI=1S/C8H3ClF5NO3/c9-3-1-2-4(18-7(10)11)5(8(12,13)14)6(3)15(16)17/h1-2,7H
InChIKeyWSYWANZJRVGGKV-UHFFFAOYSA-N
XLogP3.87
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.56
LogP ≤ 53.87
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

1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene
CID 142650771
1-chloro-2-(difluoromethoxy)-4-methyl-3-nitrobenzene
CID 118811182
3-chloro-1-(difluoromethoxy)-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 171007850
1-[2-chloro-4-(difluoromethoxy)-3-nitrophenyl]ethanone
CID 171006575
1-(difluoromethoxy)-4-iodo-2,3-bis(trifluoromethyl)benzene
CID 134638325
2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid
CID 171007645
1,2-dibromo-4-(difluoromethoxy)-3-(trifluoromethyl)benzene
CID 118837715
1,3-dichloro-4-methoxy-2-nitrobenzene
CID 20513886
1,2-dichloro-3-nitro-4-(trifluoromethyl)benzene
CID 15103062
1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene
CID 104835265
2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene
CID 46311619
1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene
CID 20542160

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(difluoromethoxy)-2-nitro-3-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-4-(difluoromethoxy)-2-nitro-3-(trifluoromethyl)benzene (CID 171007606) is 1-chloro-4-(difluoromethoxy)-2-nitro-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-4-(difluoromethoxy)-2-nitro-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-4-(difluoromethoxy)-2-nitro-3-(trifluoromethyl)benzene is O=[N+]([O-])c1c(Cl)ccc(OC(F)F)c1C(F)(F)F.
What is the InChIKey of 1-chloro-4-(difluoromethoxy)-2-nitro-3-(trifluoromethyl)benzene?
The InChIKey is WSYWANZJRVGGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF5NO3/c9-3-1-2-4(18-7(10)11)5(8(12,13)14)6(3)15(16)17/h1-2,7H.
What are the key properties of 1-chloro-4-(difluoromethoxy)-2-nitro-3-(trifluoromethyl)benzene?
1-chloro-4-(difluoromethoxy)-2-nitro-3-(trifluoromethyl)benzene has a molecular weight of 291.56 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(difluoromethoxy)-2-nitro-3-(trifluoromethyl)benzene is sourced from PubChem (CID 171007606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).