4-(3-chloropropyl)-1-nitro-2-(trifluoromethoxy)benzene

C10H9ClF3NO3 — CID 118813236

IUPAC4-(3-chloropropyl)-1-nitro-2-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])c1ccc(CCCCl)cc1OC(F)(F)F
InChIInChI=1S/C10H9ClF3NO3/c11-5-1-2-7-3-4-8(15(16)17)9(6-7)18-10(12,13)14/h3-4,6H,1-2,5H2
InChIKeyDAHITWQJMHYFKQ-UHFFFAOYSA-N
MW283.63 g/mol
LogP3.66
Rot. Bonds5

About 4-(3-chloropropyl)-1-nitro-2-(trifluoromethoxy)benzene

4-(3-chloropropyl)-1-nitro-2-(trifluoromethoxy)benzene (PubChem CID 118813236) has the molecular formula C10H9ClF3NO3 and a molecular weight of 283.63 g/mol. Its IUPAC name is 4-(3-chloropropyl)-1-nitro-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-(3-chloropropyl)-1-nitro-2-(trifluoromethoxy)benzene
PubChem CID118813236
Molecular FormulaC10H9ClF3NO3
Molecular Weight283.63 g/mol
Exact Mass283.02
IUPAC Name4-(3-chloropropyl)-1-nitro-2-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])c1ccc(CCCCl)cc1OC(F)(F)F
InChIInChI=1S/C10H9ClF3NO3/c11-5-1-2-7-3-4-8(15(16)17)9(6-7)18-10(12,13)14/h3-4,6H,1-2,5H2
InChIKeyDAHITWQJMHYFKQ-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-fluoro-2-(trifluoromethoxy)benzene
CID 118818887
4-(3-chloropropyl)-1-nitro-2-(trifluoromethylsulfanyl)benzene
CID 118849228
1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171028704
4-nitro-3-(trifluoromethoxy)benzenethiol
CID 171028794
1-(3-chloropropyl)-3-nitro-5-(trifluoromethoxy)benzene
CID 118835812
4-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene
CID 19852464
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127
2-methoxy-4-(4-methylpentyl)-1-nitrobenzene
CID 160677686
2-(3-chloropropyl)-4-fluoro-1-nitrobenzene
CID 118818885
2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid
CID 134656054
4-(chloromethyl)-2-nitro-1-(4,4,4-trifluorobutoxy)benzene
CID 115514392
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)-1-nitro-2-(trifluoromethoxy)benzene?
The IUPAC name of 4-(3-chloropropyl)-1-nitro-2-(trifluoromethoxy)benzene (CID 118813236) is 4-(3-chloropropyl)-1-nitro-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-(3-chloropropyl)-1-nitro-2-(trifluoromethoxy)benzene?
The canonical SMILES for 4-(3-chloropropyl)-1-nitro-2-(trifluoromethoxy)benzene is O=[N+]([O-])c1ccc(CCCCl)cc1OC(F)(F)F.
What is the InChIKey of 4-(3-chloropropyl)-1-nitro-2-(trifluoromethoxy)benzene?
The InChIKey is DAHITWQJMHYFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO3/c11-5-1-2-7-3-4-8(15(16)17)9(6-7)18-10(12,13)14/h3-4,6H,1-2,5H2.
What are the key properties of 4-(3-chloropropyl)-1-nitro-2-(trifluoromethoxy)benzene?
4-(3-chloropropyl)-1-nitro-2-(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 4-(3-chloropropyl)-1-nitro-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 118813236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).