1-(3-chloropropyl)-2-(difluoromethyl)-4-nitrobenzene

C10H10ClF2NO2 — CID 118842442

IUPAC1-(3-chloropropyl)-2-(difluoromethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CCCCl)c(C(F)F)c1
InChIInChI=1S/C10H10ClF2NO2/c11-5-1-2-7-3-4-8(14(15)16)6-9(7)10(12)13/h3-4,6,10H,1-2,5H2
InChIKeyWVPARYFWANPXKN-UHFFFAOYSA-N
MW249.64 g/mol
LogP3.70
Rot. Bonds5

About 1-(3-chloropropyl)-2-(difluoromethyl)-4-nitrobenzene

1-(3-chloropropyl)-2-(difluoromethyl)-4-nitrobenzene (PubChem CID 118842442) has the molecular formula C10H10ClF2NO2 and a molecular weight of 249.64 g/mol. Its IUPAC name is 1-(3-chloropropyl)-2-(difluoromethyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(3-chloropropyl)-2-(difluoromethyl)-4-nitrobenzene
PubChem CID118842442
Molecular FormulaC10H10ClF2NO2
Molecular Weight249.64 g/mol
Exact Mass249.04
IUPAC Name1-(3-chloropropyl)-2-(difluoromethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CCCCl)c(C(F)F)c1
InChIInChI=1S/C10H10ClF2NO2/c11-5-1-2-7-3-4-8(14(15)16)6-9(7)10(12)13/h3-4,6,10H,1-2,5H2
InChIKeyWVPARYFWANPXKN-UHFFFAOYSA-N
XLogP3.70
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.64
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-chloropropyl)-1-methylsulfanyl-4-nitrobenzene
CID 118831153
1-(2-chloropentyl)-2-(difluoromethyl)-4-nitrobenzene
CID 55260231
2-(difluoromethyl)-4-nitrobenzenesulfonyl chloride
CID 63734804
1-bromo-2-(difluoromethyl)-4-nitrobenzene
CID 122515601
1-[[2-(difluoromethyl)-4-nitrophenyl]methyl]-4-ethylpiperazine
CID 166090592
1-[2-(difluoromethyl)-4-nitrophenyl]-N-ethyl-3-methylbutan-2-amine
CID 63734294
2-chloro-3-(3-chloropropyl)-6-nitroquinoline
CID 71399899
1-(difluoromethyl)-2,4-dinitrobenzene
CID 154791323
3-[2-(difluoromethyl)-5-nitrophenyl]propanoic acid
CID 118815267
O-[2-(difluoromethyl)-4-nitrophenyl]hydroxylamine
CID 79427922
2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene
CID 43472992
1-(difluoromethyl)-4-nitro-2-pentoxybenzene
CID 155169972

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-2-(difluoromethyl)-4-nitrobenzene?
The IUPAC name of 1-(3-chloropropyl)-2-(difluoromethyl)-4-nitrobenzene (CID 118842442) is 1-(3-chloropropyl)-2-(difluoromethyl)-4-nitrobenzene.
What is the SMILES notation for 1-(3-chloropropyl)-2-(difluoromethyl)-4-nitrobenzene?
The canonical SMILES for 1-(3-chloropropyl)-2-(difluoromethyl)-4-nitrobenzene is O=[N+]([O-])c1ccc(CCCCl)c(C(F)F)c1.
What is the InChIKey of 1-(3-chloropropyl)-2-(difluoromethyl)-4-nitrobenzene?
The InChIKey is WVPARYFWANPXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF2NO2/c11-5-1-2-7-3-4-8(14(15)16)6-9(7)10(12)13/h3-4,6,10H,1-2,5H2.
What are the key properties of 1-(3-chloropropyl)-2-(difluoromethyl)-4-nitrobenzene?
1-(3-chloropropyl)-2-(difluoromethyl)-4-nitrobenzene has a molecular weight of 249.64 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-2-(difluoromethyl)-4-nitrobenzene is sourced from PubChem (CID 118842442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).