1-(chloromethyl)-2-nitro-3,5-bis(trifluoromethyl)benzene

C9H4ClF6NO2 — CID 134623535

IUPAC1-(chloromethyl)-2-nitro-3,5-bis(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1c(CCl)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H4ClF6NO2/c10-3-4-1-5(8(11,12)13)2-6(9(14,15)16)7(4)17(18)19/h1-2H,3H2
InChIKeyXONNZNKFQYTNDS-UHFFFAOYSA-N
MW307.58 g/mol
LogP4.37
Rot. Bonds2

About 1-(chloromethyl)-2-nitro-3,5-bis(trifluoromethyl)benzene

1-(chloromethyl)-2-nitro-3,5-bis(trifluoromethyl)benzene (PubChem CID 134623535) has the molecular formula C9H4ClF6NO2 and a molecular weight of 307.58 g/mol. Its IUPAC name is 1-(chloromethyl)-2-nitro-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-nitro-3,5-bis(trifluoromethyl)benzene
PubChem CID134623535
Molecular FormulaC9H4ClF6NO2
Molecular Weight307.58 g/mol
Exact Mass306.98
IUPAC Name1-(chloromethyl)-2-nitro-3,5-bis(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1c(CCl)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H4ClF6NO2/c10-3-4-1-5(8(11,12)13)2-6(9(14,15)16)7(4)17(18)19/h1-2H,3H2
InChIKeyXONNZNKFQYTNDS-UHFFFAOYSA-N
XLogP4.37
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.58
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-[3,5-bis(trifluoromethyl)phenyl]-2-nitro-3,5-bis(trifluoromethyl)benzene
CID 4077912
1-(chloromethyl)-2-ethyl-3,5-bis(trifluoromethyl)benzene
CID 135742809
2-[3-formyl-2-nitro-5-(trifluoromethyl)phenyl]acetonitrile
CID 171015776
2-(chloromethyl)-4-nitro-5-(trifluoromethyl)benzonitrile
CID 171024448
3-chloro-2-nitro-5-(trifluoromethyl)benzenethiol
CID 171007443
3-(cyanomethyl)-4-nitro-5-(trifluoromethyl)benzonitrile
CID 170996563
3-(chloromethyl)-1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 131370733
1-(bromomethyl)-3-nitro-2,5-bis(trifluoromethyl)benzene
CID 134618123
3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde
CID 171000394
3-bromo-4-nitro-5-(trifluoromethyl)phenol
CID 131259234
1-(chloromethyl)-4-nitro-2,3-bis(trifluoromethyl)benzene
CID 118809830
1-(bromomethyl)-2-methyl-3-nitro-4-(trifluoromethyl)benzene
CID 131325575

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-nitro-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(chloromethyl)-2-nitro-3,5-bis(trifluoromethyl)benzene (CID 134623535) is 1-(chloromethyl)-2-nitro-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(chloromethyl)-2-nitro-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(chloromethyl)-2-nitro-3,5-bis(trifluoromethyl)benzene is O=[N+]([O-])c1c(CCl)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 1-(chloromethyl)-2-nitro-3,5-bis(trifluoromethyl)benzene?
The InChIKey is XONNZNKFQYTNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF6NO2/c10-3-4-1-5(8(11,12)13)2-6(9(14,15)16)7(4)17(18)19/h1-2H,3H2.
What are the key properties of 1-(chloromethyl)-2-nitro-3,5-bis(trifluoromethyl)benzene?
1-(chloromethyl)-2-nitro-3,5-bis(trifluoromethyl)benzene has a molecular weight of 307.58 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-nitro-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 134623535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).