1-fluoro-5-nitro-2-propylsulfanyl-3-(trifluoromethyl)benzene

C10H9F4NO2S — CID 175410765

IUPAC1-fluoro-5-nitro-2-propylsulfanyl-3-(trifluoromethyl)benzene
SMILESCCCSc1c(F)cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C10H9F4NO2S/c1-2-3-18-9-7(10(12,13)14)4-6(15(16)17)5-8(9)11/h4-5H,2-3H2,1H3
InChIKeyDWBDHFKSZGDRLG-UHFFFAOYSA-N
MW283.25 g/mol
LogP4.25
Rot. Bonds4

About 1-fluoro-5-nitro-2-propylsulfanyl-3-(trifluoromethyl)benzene

1-fluoro-5-nitro-2-propylsulfanyl-3-(trifluoromethyl)benzene (PubChem CID 175410765) has the molecular formula C10H9F4NO2S and a molecular weight of 283.25 g/mol. Its IUPAC name is 1-fluoro-5-nitro-2-propylsulfanyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-fluoro-5-nitro-2-propylsulfanyl-3-(trifluoromethyl)benzene
PubChem CID175410765
Molecular FormulaC10H9F4NO2S
Molecular Weight283.25 g/mol
Exact Mass283.03
IUPAC Name1-fluoro-5-nitro-2-propylsulfanyl-3-(trifluoromethyl)benzene
SMILESCCCSc1c(F)cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C10H9F4NO2S/c1-2-3-18-9-7(10(12,13)14)4-6(15(16)17)5-8(9)11/h4-5H,2-3H2,1H3
InChIKeyDWBDHFKSZGDRLG-UHFFFAOYSA-N
XLogP4.25
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 54.25
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

1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene
CID 175410759
1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene
CID 57432868
N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline
CID 158309934
2-fluoro-5-nitro-3-(trifluoromethyl)aniline
CID 131317889
N-ethyl-3-nitro-5-propylsulfanylaniline
CID 80888355
2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 13489933
1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 58563490
1-bromo-2-[[2-bromo-4-nitro-6-(trifluoromethyl)phenyl]methylsulfanylmethyl]-5-nitro-3-(trifluoromethyl)benzene
CID 167438260
bis(propan-1-amine);1,3,5-trinitrobenzene
CID 71444758
1-hexyl-4-nitro-2-(trifluoromethyl)benzene
CID 70791586
3-fluoro-5-nitro-2-(2,2,2-trifluoroethoxy)pyridine
CID 161358659
1-[2-hydroxy-4-nitro-6-(trifluoromethyl)phenyl]ethanone
CID 171027513

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-nitro-2-propylsulfanyl-3-(trifluoromethyl)benzene?
The IUPAC name of 1-fluoro-5-nitro-2-propylsulfanyl-3-(trifluoromethyl)benzene (CID 175410765) is 1-fluoro-5-nitro-2-propylsulfanyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-fluoro-5-nitro-2-propylsulfanyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-fluoro-5-nitro-2-propylsulfanyl-3-(trifluoromethyl)benzene is CCCSc1c(F)cc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 1-fluoro-5-nitro-2-propylsulfanyl-3-(trifluoromethyl)benzene?
The InChIKey is DWBDHFKSZGDRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NO2S/c1-2-3-18-9-7(10(12,13)14)4-6(15(16)17)5-8(9)11/h4-5H,2-3H2,1H3.
What are the key properties of 1-fluoro-5-nitro-2-propylsulfanyl-3-(trifluoromethyl)benzene?
1-fluoro-5-nitro-2-propylsulfanyl-3-(trifluoromethyl)benzene has a molecular weight of 283.25 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-nitro-2-propylsulfanyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 175410765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).