2-chloro-1-nitro-3-[4-(trifluoromethoxy)phenyl]benzene

C13H7ClF3NO3 — CID 119011135

IUPAC2-chloro-1-nitro-3-[4-(trifluoromethoxy)phenyl]benzene
SMILESO=[N+]([O-])c1cccc(-c2ccc(OC(F)(F)F)cc2)c1Cl
InChIInChI=1S/C13H7ClF3NO3/c14-12-10(2-1-3-11(12)18(19)20)8-4-6-9(7-5-8)21-13(15,16)17/h1-7H
InChIKeyJIOMIDCKURBKNB-UHFFFAOYSA-N
MW317.65 g/mol
LogP4.81
Rot. Bonds3

About 2-chloro-1-nitro-3-[4-(trifluoromethoxy)phenyl]benzene

2-chloro-1-nitro-3-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 119011135) has the molecular formula C13H7ClF3NO3 and a molecular weight of 317.65 g/mol. Its IUPAC name is 2-chloro-1-nitro-3-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name2-chloro-1-nitro-3-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID119011135
Molecular FormulaC13H7ClF3NO3
Molecular Weight317.65 g/mol
Exact Mass317.01
IUPAC Name2-chloro-1-nitro-3-[4-(trifluoromethoxy)phenyl]benzene
SMILESO=[N+]([O-])c1cccc(-c2ccc(OC(F)(F)F)cc2)c1Cl
InChIInChI=1S/C13H7ClF3NO3/c14-12-10(2-1-3-11(12)18(19)20)8-4-6-9(7-5-8)21-13(15,16)17/h1-7H
InChIKeyJIOMIDCKURBKNB-UHFFFAOYSA-N
XLogP4.81
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.65
LogP ≤ 54.81
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

2-chloro-1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 119024808
2-chloro-1-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene
CID 119020781
2-chloro-5-nitro-3-[4-(trifluoromethoxy)phenyl]pyridine
CID 119013443
2-nitro-4-[4-(trifluoromethoxy)phenyl]phenol
CID 53221716
1,2,3-trichloro-4-[2-nitro-4-(trifluoromethoxy)phenyl]benzene
CID 134621005
2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118834881
2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene
CID 134626876
1,2,3-trichloro-4-[3-nitro-4-(trifluoromethoxy)phenyl]benzene
CID 118818582
2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 176548437
4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene
CID 86094926
1,2-difluoro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 118854668
3-nitro-6-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 135353115

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-nitro-3-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 2-chloro-1-nitro-3-[4-(trifluoromethoxy)phenyl]benzene (CID 119011135) is 2-chloro-1-nitro-3-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 2-chloro-1-nitro-3-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 2-chloro-1-nitro-3-[4-(trifluoromethoxy)phenyl]benzene is O=[N+]([O-])c1cccc(-c2ccc(OC(F)(F)F)cc2)c1Cl.
What is the InChIKey of 2-chloro-1-nitro-3-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is JIOMIDCKURBKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3NO3/c14-12-10(2-1-3-11(12)18(19)20)8-4-6-9(7-5-8)21-13(15,16)17/h1-7H.
What are the key properties of 2-chloro-1-nitro-3-[4-(trifluoromethoxy)phenyl]benzene?
2-chloro-1-nitro-3-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 317.65 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-nitro-3-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 119011135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).