2-chloro-1-fluoro-4-(nitromethyl)benzene

C7H5ClFNO2 — CID 87467608

IUPAC2-chloro-1-fluoro-4-(nitromethyl)benzene
SMILESO=[N+]([O-])Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C7H5ClFNO2/c8-6-3-5(4-10(11)12)1-2-7(6)9/h1-3H,4H2
InChIKeyAEYDVCVHPUWQGY-UHFFFAOYSA-N
MW189.57 g/mol
LogP2.26
Rot. Bonds2

About 2-chloro-1-fluoro-4-(nitromethyl)benzene

2-chloro-1-fluoro-4-(nitromethyl)benzene (PubChem CID 87467608) has the molecular formula C7H5ClFNO2 and a molecular weight of 189.57 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-(nitromethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-(nitromethyl)benzene
PubChem CID87467608
Molecular FormulaC7H5ClFNO2
Molecular Weight189.57 g/mol
Exact Mass189.00
IUPAC Name2-chloro-1-fluoro-4-(nitromethyl)benzene
SMILESO=[N+]([O-])Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C7H5ClFNO2/c8-6-3-5(4-10(11)12)1-2-7(6)9/h1-3H,4H2
InChIKeyAEYDVCVHPUWQGY-UHFFFAOYSA-N
XLogP2.26
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.57
LogP ≤ 52.26
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-chloro-4-(nitromethyl)benzene;methanol
CID 174932452
(3-chloro-4-fluorophenyl)methanesulfinate
CID 175536227
2-chloro-1-fluoro-4-(fluoromethyl)benzene
CID 84651474
2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline
CID 81144865
(3-chloro-4-fluorophenyl)methanesulfinic acid
CID 165449429
2-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-1-fluorobenzene
CID 103038450
2-(3-chloro-4-fluorophenyl)ethanethioamide
CID 82671537
2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene
CID 2761444
1,4-dichloro-2-fluoro-3-(nitromethyl)benzene
CID 144649492
1-[(3-chloro-4-fluorophenyl)methyl]-6-nitroindole
CID 103041484
2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde
CID 102974826
2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 62531728

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-4-(nitromethyl)benzene?
The IUPAC name of 2-chloro-1-fluoro-4-(nitromethyl)benzene (CID 87467608) is 2-chloro-1-fluoro-4-(nitromethyl)benzene.
What is the SMILES notation for 2-chloro-1-fluoro-4-(nitromethyl)benzene?
The canonical SMILES for 2-chloro-1-fluoro-4-(nitromethyl)benzene is O=[N+]([O-])Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-chloro-1-fluoro-4-(nitromethyl)benzene?
The InChIKey is AEYDVCVHPUWQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClFNO2/c8-6-3-5(4-10(11)12)1-2-7(6)9/h1-3H,4H2.
What are the key properties of 2-chloro-1-fluoro-4-(nitromethyl)benzene?
2-chloro-1-fluoro-4-(nitromethyl)benzene has a molecular weight of 189.57 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-4-(nitromethyl)benzene is sourced from PubChem (CID 87467608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).