4-chloro-2-fluoro-1-[1-(4-nitrophenoxy)cyclobutyl]benzene

C16H13ClFNO3 — CID 118456000

IUPAC4-chloro-2-fluoro-1-[1-(4-nitrophenoxy)cyclobutyl]benzene
SMILESO=[N+]([O-])c1ccc(OC2(c3ccc(Cl)cc3F)CCC2)cc1
InChIInChI=1S/C16H13ClFNO3/c17-11-2-7-14(15(18)10-11)16(8-1-9-16)22-13-5-3-12(4-6-13)19(20)21/h2-7,10H,1,8-9H2
InChIKeyKAWJSYXAEZHMKA-UHFFFAOYSA-N
MW321.74 g/mol
LogP4.85
Rot. Bonds4

About 4-chloro-2-fluoro-1-[1-(4-nitrophenoxy)cyclobutyl]benzene

4-chloro-2-fluoro-1-[1-(4-nitrophenoxy)cyclobutyl]benzene (PubChem CID 118456000) has the molecular formula C16H13ClFNO3 and a molecular weight of 321.74 g/mol. Its IUPAC name is 4-chloro-2-fluoro-1-[1-(4-nitrophenoxy)cyclobutyl]benzene.

Molecular Properties

Compound Name4-chloro-2-fluoro-1-[1-(4-nitrophenoxy)cyclobutyl]benzene
PubChem CID118456000
Molecular FormulaC16H13ClFNO3
Molecular Weight321.74 g/mol
Exact Mass321.06
IUPAC Name4-chloro-2-fluoro-1-[1-(4-nitrophenoxy)cyclobutyl]benzene
SMILESO=[N+]([O-])c1ccc(OC2(c3ccc(Cl)cc3F)CCC2)cc1
InChIInChI=1S/C16H13ClFNO3/c17-11-2-7-14(15(18)10-11)16(8-1-9-16)22-13-5-3-12(4-6-13)19(20)21/h2-7,10H,1,8-9H2
InChIKeyKAWJSYXAEZHMKA-UHFFFAOYSA-N
XLogP4.85
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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CID 707738
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4-Chloro-m-tolyl-p-nitrophenyl ether
CID 123403
4-Benzyloxy-3-chloronitrobenzene
CID 308509
4-(4-Chlorophenoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 2797488
4-Benzyloxy-2-fluoro-1-nitrobenzene
CID 22180704
1-(4-Chlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene
CID 726068
1-Chloro-3-fluoro-2-[(4-nitrophenoxy)methyl]benzene
CID 2804311
1-[3-Chloro-1-(4-nitrophenoxy)propyl]-4-fluorobenzene
CID 11738415
4-Nitrophenyl 3-(4-chlorophenyl)propanoate
CID 19221006
2-Chloro-nitro-4(p-tolyloxy)benzene
CID 21025763
3-Chloro-2-(4-nitrophenoxy)toluene
CID 74602

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-1-[1-(4-nitrophenoxy)cyclobutyl]benzene?
The IUPAC name of 4-chloro-2-fluoro-1-[1-(4-nitrophenoxy)cyclobutyl]benzene (CID 118456000) is 4-chloro-2-fluoro-1-[1-(4-nitrophenoxy)cyclobutyl]benzene.
What is the SMILES notation for 4-chloro-2-fluoro-1-[1-(4-nitrophenoxy)cyclobutyl]benzene?
The canonical SMILES for 4-chloro-2-fluoro-1-[1-(4-nitrophenoxy)cyclobutyl]benzene is O=[N+]([O-])c1ccc(OC2(c3ccc(Cl)cc3F)CCC2)cc1.
What is the InChIKey of 4-chloro-2-fluoro-1-[1-(4-nitrophenoxy)cyclobutyl]benzene?
The InChIKey is KAWJSYXAEZHMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO3/c17-11-2-7-14(15(18)10-11)16(8-1-9-16)22-13-5-3-12(4-6-13)19(20)21/h2-7,10H,1,8-9H2.
What are the key properties of 4-chloro-2-fluoro-1-[1-(4-nitrophenoxy)cyclobutyl]benzene?
4-chloro-2-fluoro-1-[1-(4-nitrophenoxy)cyclobutyl]benzene has a molecular weight of 321.74 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-1-[1-(4-nitrophenoxy)cyclobutyl]benzene is sourced from PubChem (CID 118456000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).