1-(3-chloropropyl)-3-nitro-5-(trifluoromethoxy)benzene

C10H9ClF3NO3 — CID 118835812

IUPAC1-(3-chloropropyl)-3-nitro-5-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])c1cc(CCCCl)cc(OC(F)(F)F)c1
InChIInChI=1S/C10H9ClF3NO3/c11-3-1-2-7-4-8(15(16)17)6-9(5-7)18-10(12,13)14/h4-6H,1-3H2
InChIKeyYNTDCYWHRUMLAA-UHFFFAOYSA-N
MW283.63 g/mol
LogP3.66
Rot. Bonds5

About 1-(3-chloropropyl)-3-nitro-5-(trifluoromethoxy)benzene

1-(3-chloropropyl)-3-nitro-5-(trifluoromethoxy)benzene (PubChem CID 118835812) has the molecular formula C10H9ClF3NO3 and a molecular weight of 283.63 g/mol. Its IUPAC name is 1-(3-chloropropyl)-3-nitro-5-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(3-chloropropyl)-3-nitro-5-(trifluoromethoxy)benzene
PubChem CID118835812
Molecular FormulaC10H9ClF3NO3
Molecular Weight283.63 g/mol
Exact Mass283.02
IUPAC Name1-(3-chloropropyl)-3-nitro-5-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])c1cc(CCCCl)cc(OC(F)(F)F)c1
InChIInChI=1S/C10H9ClF3NO3/c11-3-1-2-7-4-8(15(16)17)6-9(5-7)18-10(12,13)14/h4-6H,1-3H2
InChIKeyYNTDCYWHRUMLAA-UHFFFAOYSA-N
XLogP3.66
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.63
LogP ≤ 53.66
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

4-(3-chloropropyl)-1-nitro-2-(trifluoromethoxy)benzene
CID 118813236
1-chloro-3-nitro-5-[3-(trifluoromethoxy)phenyl]benzene
CID 134629842
1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene
CID 81166187
1-ethoxy-5-nitro-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 171003817
1-(3-chloropropyl)-2-fluoro-4-(trifluoromethoxy)benzene
CID 118813230
1,3-dinitro-5-(nitromethoxy)benzene
CID 57227824
2-[3-(2-hydroxyethyl)-5-(trifluoromethoxy)phenyl]ethanol
CID 170887317
1-bromo-3-(5-chloropentoxy)-5-nitrobenzene
CID 103588512
2-chloro-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028738
4-(3-chloropropyl)-1-nitro-2-(trifluoromethylsulfanyl)benzene
CID 118849228
7-iodo-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 67252653
4-(3-chloropropyl)-1-fluoro-2-(trifluoromethoxy)benzene
CID 118818887

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-3-nitro-5-(trifluoromethoxy)benzene?
The IUPAC name of 1-(3-chloropropyl)-3-nitro-5-(trifluoromethoxy)benzene (CID 118835812) is 1-(3-chloropropyl)-3-nitro-5-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(3-chloropropyl)-3-nitro-5-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(3-chloropropyl)-3-nitro-5-(trifluoromethoxy)benzene is O=[N+]([O-])c1cc(CCCCl)cc(OC(F)(F)F)c1.
What is the InChIKey of 1-(3-chloropropyl)-3-nitro-5-(trifluoromethoxy)benzene?
The InChIKey is YNTDCYWHRUMLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO3/c11-3-1-2-7-4-8(15(16)17)6-9(5-7)18-10(12,13)14/h4-6H,1-3H2.
What are the key properties of 1-(3-chloropropyl)-3-nitro-5-(trifluoromethoxy)benzene?
1-(3-chloropropyl)-3-nitro-5-(trifluoromethoxy)benzene has a molecular weight of 283.63 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-3-nitro-5-(trifluoromethoxy)benzene is sourced from PubChem (CID 118835812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).