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

C13H7ClF3NO2 — CID 119024808

IUPAC2-chloro-1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1cccc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIInChI=1S/C13H7ClF3NO2/c14-12-10(2-1-3-11(12)18(19)20)8-4-6-9(7-5-8)13(15,16)17/h1-7H
InChIKeyMSMOGRDOQRDSSI-UHFFFAOYSA-N
MW301.65 g/mol
LogP4.93
Rot. Bonds2

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

2-chloro-1-nitro-3-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 119024808) has the molecular formula C13H7ClF3NO2 and a molecular weight of 301.65 g/mol. Its IUPAC name is 2-chloro-1-nitro-3-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name2-chloro-1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
PubChem CID119024808
Molecular FormulaC13H7ClF3NO2
Molecular Weight301.65 g/mol
Exact Mass301.01
IUPAC Name2-chloro-1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1cccc(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIInChI=1S/C13H7ClF3NO2/c14-12-10(2-1-3-11(12)18(19)20)8-4-6-9(7-5-8)13(15,16)17/h1-7H
InChIKeyMSMOGRDOQRDSSI-UHFFFAOYSA-N
XLogP4.93
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.65
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 22625277
2-chloro-1-nitro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 119011135
8-nitro-4-[4-(trifluoromethyl)phenyl]-1H-quinolin-2-one
CID 102503290
3-chloro-5-nitro-2-[4-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 71561371
2-nitro-3-[4-(trifluoromethyl)phenyl]benzamide
CID 22245167
1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene
CID 118995063
(2-chloro-3-nitrophenyl)-trifluoroboranuide
CID 167720613
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
2-chloro-1-(18F)fluoro-3-nitrobenzene
CID 151209633
1-chloro-3-nitro-2-(trifluoromethyl)benzene
CID 11075091
2-chloro-1-(2-chloro-5-nitrophenyl)-3-nitrobenzene
CID 171785769
1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134621035

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-nitro-3-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 2-chloro-1-nitro-3-[4-(trifluoromethyl)phenyl]benzene (CID 119024808) is 2-chloro-1-nitro-3-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 2-chloro-1-nitro-3-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 2-chloro-1-nitro-3-[4-(trifluoromethyl)phenyl]benzene is O=[N+]([O-])c1cccc(-c2ccc(C(F)(F)F)cc2)c1Cl.
What is the InChIKey of 2-chloro-1-nitro-3-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is MSMOGRDOQRDSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3NO2/c14-12-10(2-1-3-11(12)18(19)20)8-4-6-9(7-5-8)13(15,16)17/h1-7H.
What are the key properties of 2-chloro-1-nitro-3-[4-(trifluoromethyl)phenyl]benzene?
2-chloro-1-nitro-3-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 301.65 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-nitro-3-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 119024808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).