1-(difluoromethyl)-4-nitro-2-pentoxybenzene

C12H15F2NO3 — CID 155169972

IUPAC1-(difluoromethyl)-4-nitro-2-pentoxybenzene
SMILESCCCCCOc1cc([N+](=O)[O-])ccc1C(F)F
InChIInChI=1S/C12H15F2NO3/c1-2-3-4-7-18-11-8-9(15(16)17)5-6-10(11)12(13)14/h5-6,8,12H,2-4,7H2,1H3
InChIKeyKLVCLLQKNVAVRP-UHFFFAOYSA-N
MW259.25 g/mol
LogP4.10
Rot. Bonds7

About 1-(difluoromethyl)-4-nitro-2-pentoxybenzene

1-(difluoromethyl)-4-nitro-2-pentoxybenzene (PubChem CID 155169972) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 1-(difluoromethyl)-4-nitro-2-pentoxybenzene.

Molecular Properties

Compound Name1-(difluoromethyl)-4-nitro-2-pentoxybenzene
PubChem CID155169972
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name1-(difluoromethyl)-4-nitro-2-pentoxybenzene
SMILESCCCCCOc1cc([N+](=O)[O-])ccc1C(F)F
InChIInChI=1S/C12H15F2NO3/c1-2-3-4-7-18-11-8-9(15(16)17)5-6-10(11)12(13)14/h5-6,8,12H,2-4,7H2,1H3
InChIKeyKLVCLLQKNVAVRP-UHFFFAOYSA-N
XLogP4.10
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
2-decoxy-5-nitrobenzaldehyde
CID 25058968
5-nitro-2-tetradecoxyphenol
CID 19747178
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927
2-(bromomethyl)-4-nitro-1-nonoxybenzene
CID 3536348
1-heptoxy-2-(methoxymethyl)-4-nitrobenzene
CID 125465341
N-(2-hexoxy-4-nitrophenyl)methanesulfonamide
CID 11493409
2-butoxy-5-nitrophenol
CID 141158099
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-4-nitro-2-pentoxybenzene?
The IUPAC name of 1-(difluoromethyl)-4-nitro-2-pentoxybenzene (CID 155169972) is 1-(difluoromethyl)-4-nitro-2-pentoxybenzene.
What is the SMILES notation for 1-(difluoromethyl)-4-nitro-2-pentoxybenzene?
The canonical SMILES for 1-(difluoromethyl)-4-nitro-2-pentoxybenzene is CCCCCOc1cc([N+](=O)[O-])ccc1C(F)F.
What is the InChIKey of 1-(difluoromethyl)-4-nitro-2-pentoxybenzene?
The InChIKey is KLVCLLQKNVAVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-2-3-4-7-18-11-8-9(15(16)17)5-6-10(11)12(13)14/h5-6,8,12H,2-4,7H2,1H3.
What are the key properties of 1-(difluoromethyl)-4-nitro-2-pentoxybenzene?
1-(difluoromethyl)-4-nitro-2-pentoxybenzene has a molecular weight of 259.25 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4-nitro-2-pentoxybenzene is sourced from PubChem (CID 155169972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).