1-(2-chloropentyl)-2-(difluoromethyl)-4-nitrobenzene

C12H14ClF2NO2 — CID 55260231

IUPAC1-(2-chloropentyl)-2-(difluoromethyl)-4-nitrobenzene
SMILESCCCC(Cl)Cc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C12H14ClF2NO2/c1-2-3-9(13)6-8-4-5-10(16(17)18)7-11(8)12(14)15/h4-5,7,9,12H,2-3,6H2,1H3
InChIKeyQMSALFVXFFPQOF-UHFFFAOYSA-N
MW277.70 g/mol
LogP4.48
Rot. Bonds6

About 1-(2-chloropentyl)-2-(difluoromethyl)-4-nitrobenzene

1-(2-chloropentyl)-2-(difluoromethyl)-4-nitrobenzene (PubChem CID 55260231) has the molecular formula C12H14ClF2NO2 and a molecular weight of 277.70 g/mol. Its IUPAC name is 1-(2-chloropentyl)-2-(difluoromethyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(2-chloropentyl)-2-(difluoromethyl)-4-nitrobenzene
PubChem CID55260231
Molecular FormulaC12H14ClF2NO2
Molecular Weight277.70 g/mol
Exact Mass277.07
IUPAC Name1-(2-chloropentyl)-2-(difluoromethyl)-4-nitrobenzene
SMILESCCCC(Cl)Cc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C12H14ClF2NO2/c1-2-3-9(13)6-8-4-5-10(16(17)18)7-11(8)12(14)15/h4-5,7,9,12H,2-3,6H2,1H3
InChIKeyQMSALFVXFFPQOF-UHFFFAOYSA-N
XLogP4.48
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.70
LogP ≤ 54.48
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

1-[2-(difluoromethyl)-4-nitrophenyl]-N-ethyl-3-methylbutan-2-amine
CID 63734294
1-(3-chloropropyl)-2-(difluoromethyl)-4-nitrobenzene
CID 118842442
1-[[2-(difluoromethyl)-4-nitrophenyl]methyl]-4-ethylpiperazine
CID 166090592
1-(2-chlorobutyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63202909
1-(3-chloropentyl)-2,4-dinitrobenzene
CID 66221149
1-(2-chloro-4-nitrophenyl)pentan-2-amine
CID 63196335
1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene
CID 63203175
2-[[2-(difluoromethyl)-4-nitroanilino]methyl]pentanoic acid
CID 65224013
4-bromo-2-(2-chloropentyl)-1-nitrobenzene
CID 65342515
1-bromo-2-(difluoromethyl)-4-nitrobenzene
CID 122515601
3-[2-(difluoromethyl)-4-nitrophenyl]-N-propylbutan-2-amine
CID 63734653
2-[2-(difluoromethyl)-N-ethyl-4-nitroanilino]ethanol
CID 55230998

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloropentyl)-2-(difluoromethyl)-4-nitrobenzene?
The IUPAC name of 1-(2-chloropentyl)-2-(difluoromethyl)-4-nitrobenzene (CID 55260231) is 1-(2-chloropentyl)-2-(difluoromethyl)-4-nitrobenzene.
What is the SMILES notation for 1-(2-chloropentyl)-2-(difluoromethyl)-4-nitrobenzene?
The canonical SMILES for 1-(2-chloropentyl)-2-(difluoromethyl)-4-nitrobenzene is CCCC(Cl)Cc1ccc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of 1-(2-chloropentyl)-2-(difluoromethyl)-4-nitrobenzene?
The InChIKey is QMSALFVXFFPQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO2/c1-2-3-9(13)6-8-4-5-10(16(17)18)7-11(8)12(14)15/h4-5,7,9,12H,2-3,6H2,1H3.
What are the key properties of 1-(2-chloropentyl)-2-(difluoromethyl)-4-nitrobenzene?
1-(2-chloropentyl)-2-(difluoromethyl)-4-nitrobenzene has a molecular weight of 277.70 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloropentyl)-2-(difluoromethyl)-4-nitrobenzene is sourced from PubChem (CID 55260231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).