2-(chloromethyl)-4-nitro-5-(trifluoromethyl)benzonitrile

C9H4ClF3N2O2 — CID 171024448

IUPAC2-(chloromethyl)-4-nitro-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)c([N+](=O)[O-])cc1CCl
InChIInChI=1S/C9H4ClF3N2O2/c10-3-5-2-8(15(16)17)7(9(11,12)13)1-6(5)4-14/h1-2H,3H2
InChIKeyXKACHVDOMFNLAG-UHFFFAOYSA-N
MW264.59 g/mol
LogP3.22
Rot. Bonds2

About 2-(chloromethyl)-4-nitro-5-(trifluoromethyl)benzonitrile

2-(chloromethyl)-4-nitro-5-(trifluoromethyl)benzonitrile (PubChem CID 171024448) has the molecular formula C9H4ClF3N2O2 and a molecular weight of 264.59 g/mol. Its IUPAC name is 2-(chloromethyl)-4-nitro-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-4-nitro-5-(trifluoromethyl)benzonitrile
PubChem CID171024448
Molecular FormulaC9H4ClF3N2O2
Molecular Weight264.59 g/mol
Exact Mass263.99
IUPAC Name2-(chloromethyl)-4-nitro-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)c([N+](=O)[O-])cc1CCl
InChIInChI=1S/C9H4ClF3N2O2/c10-3-5-2-8(15(16)17)7(9(11,12)13)1-6(5)4-14/h1-2H,3H2
InChIKeyXKACHVDOMFNLAG-UHFFFAOYSA-N
XLogP3.22
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.59
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyanomethyl)-5-nitro-4-(trifluoromethyl)benzonitrile
CID 170996488
2-(chloromethyl)-4-iodo-5-nitrobenzonitrile
CID 171019368
2-(chloromethyl)-5-methyl-4-(trifluoromethyl)benzonitrile
CID 171024632
4-(2-chloroacetyl)-2-nitro-6-(trifluoromethyl)benzonitrile
CID 170996561
ethyl 5-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134651357
1-(chloromethyl)-4-nitro-2,3-bis(trifluoromethyl)benzene
CID 118809830
4-(chloromethyl)-2-methoxy-5-nitrobenzonitrile
CID 171020512
5-(chloromethyl)-2-cyano-4-nitrobenzoic acid
CID 131489469
1-(chloromethyl)-2-nitro-3,5-bis(trifluoromethyl)benzene
CID 134623535
methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate
CID 134646488
4-nitro-2,5-bis(trifluoromethyl)aniline
CID 121234795
2-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]acetonitrile
CID 53403678

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-nitro-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(chloromethyl)-4-nitro-5-(trifluoromethyl)benzonitrile (CID 171024448) is 2-(chloromethyl)-4-nitro-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(chloromethyl)-4-nitro-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(chloromethyl)-4-nitro-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)c([N+](=O)[O-])cc1CCl.
What is the InChIKey of 2-(chloromethyl)-4-nitro-5-(trifluoromethyl)benzonitrile?
The InChIKey is XKACHVDOMFNLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3N2O2/c10-3-5-2-8(15(16)17)7(9(11,12)13)1-6(5)4-14/h1-2H,3H2.
What are the key properties of 2-(chloromethyl)-4-nitro-5-(trifluoromethyl)benzonitrile?
2-(chloromethyl)-4-nitro-5-(trifluoromethyl)benzonitrile has a molecular weight of 264.59 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-nitro-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171024448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).