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

C13H5Cl3F3NO3 — CID 134621005

IUPAC1,2,3-trichloro-4-[2-nitro-4-(trifluoromethoxy)phenyl]benzene
SMILESO=[N+]([O-])c1cc(OC(F)(F)F)ccc1-c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H5Cl3F3NO3/c14-9-4-3-8(11(15)12(9)16)7-2-1-6(23-13(17,18)19)5-10(7)20(21)22/h1-5H
InChIKeyGPCYRTHGZWBGJR-UHFFFAOYSA-N
MW386.54 g/mol
LogP6.12
Rot. Bonds3

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

1,2,3-trichloro-4-[2-nitro-4-(trifluoromethoxy)phenyl]benzene (PubChem CID 134621005) has the molecular formula C13H5Cl3F3NO3 and a molecular weight of 386.54 g/mol. Its IUPAC name is 1,2,3-trichloro-4-[2-nitro-4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1,2,3-trichloro-4-[2-nitro-4-(trifluoromethoxy)phenyl]benzene
PubChem CID134621005
Molecular FormulaC13H5Cl3F3NO3
Molecular Weight386.54 g/mol
Exact Mass384.93
IUPAC Name1,2,3-trichloro-4-[2-nitro-4-(trifluoromethoxy)phenyl]benzene
SMILESO=[N+]([O-])c1cc(OC(F)(F)F)ccc1-c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H5Cl3F3NO3/c14-9-4-3-8(11(15)12(9)16)7-2-1-6(23-13(17,18)19)5-10(7)20(21)22/h1-5H
InChIKeyGPCYRTHGZWBGJR-UHFFFAOYSA-N
XLogP6.12
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,2,3-trichloro-4-[2-nitro-4-(trifluoromethoxy)phenyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,3-trichloro-4-[3-nitro-4-(trifluoromethoxy)phenyl]benzene
CID 118818582
[2-nitro-4-(trifluoromethoxy)phenyl]methanol
CID 171028713
1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene
CID 19821773
[2-nitro-4-(trifluoromethoxy)phenyl]hydrazine
CID 118835724
2-chloro-1-nitro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 119011135
2-chloro-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028738
2-nitro-5-(trifluoromethoxy)benzaldehyde
CID 162535108
2-nitro-5-(trifluoromethoxy)benzonitrile
CID 45073540
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127
2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene
CID 11817469
2-amino-4-(trifluoromethoxy)phenol;2-nitro-4-(trifluoromethoxy)phenol
CID 159552146
4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene
CID 86094926

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trichloro-4-[2-nitro-4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1,2,3-trichloro-4-[2-nitro-4-(trifluoromethoxy)phenyl]benzene (CID 134621005) is 1,2,3-trichloro-4-[2-nitro-4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1,2,3-trichloro-4-[2-nitro-4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1,2,3-trichloro-4-[2-nitro-4-(trifluoromethoxy)phenyl]benzene is O=[N+]([O-])c1cc(OC(F)(F)F)ccc1-c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3-trichloro-4-[2-nitro-4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is GPCYRTHGZWBGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl3F3NO3/c14-9-4-3-8(11(15)12(9)16)7-2-1-6(23-13(17,18)19)5-10(7)20(21)22/h1-5H.
What are the key properties of 1,2,3-trichloro-4-[2-nitro-4-(trifluoromethoxy)phenyl]benzene?
1,2,3-trichloro-4-[2-nitro-4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 386.54 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichloro-4-[2-nitro-4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 134621005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).