2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene

C14H11ClFNO3 — CID 61032468

IUPAC2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1Oc1ccc(CCl)cc1F
InChIInChI=1S/C14H11ClFNO3/c1-9-2-4-11(17(18)19)7-14(9)20-13-5-3-10(8-15)6-12(13)16/h2-7H,8H2,1H3
InChIKeyBXQZCQTWCDBRJX-UHFFFAOYSA-N
MW295.70 g/mol
LogP4.57
Rot. Bonds4

About 2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene

2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene (PubChem CID 61032468) has the molecular formula C14H11ClFNO3 and a molecular weight of 295.70 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
PubChem CID61032468
Molecular FormulaC14H11ClFNO3
Molecular Weight295.70 g/mol
Exact Mass295.04
IUPAC Name2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1Oc1ccc(CCl)cc1F
InChIInChI=1S/C14H11ClFNO3/c1-9-2-4-11(17(18)19)7-14(9)20-13-5-3-10(8-15)6-12(13)16/h2-7H,8H2,1H3
InChIKeyBXQZCQTWCDBRJX-UHFFFAOYSA-N
XLogP4.57
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.70
LogP ≤ 54.57
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-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
CID 107088099
4-(chloromethyl)-2-fluoro-1-(2-methoxy-5-nitrophenoxy)benzene
CID 61031938
[3-(2-fluoro-4-nitrophenoxy)-4-methylphenyl]methanamine
CID 105407172
2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566428
4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene
CID 54915517
1,3-dichloro-2-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene
CID 63565721
(1R)-1-[3-fluoro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanol
CID 63374956
4-(chloromethyl)-2-fluoro-1-[(4-nitrophenyl)methoxy]benzene
CID 107691106
2-[2-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566430
[4-(2-chloro-5-nitrophenoxy)-3-fluorophenyl]methanamine
CID 63992772
1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene
CID 105406068
1-(2-fluoro-4-nitrophenoxy)-2,4-dimethylbenzene
CID 101232592

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene?
The IUPAC name of 2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene (CID 61032468) is 2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene.
What is the SMILES notation for 2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene?
The canonical SMILES for 2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene is Cc1ccc([N+](=O)[O-])cc1Oc1ccc(CCl)cc1F.
What is the InChIKey of 2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene?
The InChIKey is BXQZCQTWCDBRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO3/c1-9-2-4-11(17(18)19)7-14(9)20-13-5-3-10(8-15)6-12(13)16/h2-7H,8H2,1H3.
What are the key properties of 2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene?
2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene has a molecular weight of 295.70 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene is sourced from PubChem (CID 61032468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).