2-(2,2-difluoropropoxymethyl)-4-methyl-1-nitrobenzene

C11H13F2NO3 — CID 155580536

IUPAC2-(2,2-difluoropropoxymethyl)-4-methyl-1-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])c(COCC(C)(F)F)c1
InChIInChI=1S/C11H13F2NO3/c1-8-3-4-10(14(15)16)9(5-8)6-17-7-11(2,12)13/h3-5H,6-7H2,1-2H3
InChIKeyLEFYVDCXJBBPRN-UHFFFAOYSA-N
MW245.22 g/mol
LogP3.08
Rot. Bonds5

About 2-(2,2-difluoropropoxymethyl)-4-methyl-1-nitrobenzene

2-(2,2-difluoropropoxymethyl)-4-methyl-1-nitrobenzene (PubChem CID 155580536) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is 2-(2,2-difluoropropoxymethyl)-4-methyl-1-nitrobenzene.

Molecular Properties

Compound Name2-(2,2-difluoropropoxymethyl)-4-methyl-1-nitrobenzene
PubChem CID155580536
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name2-(2,2-difluoropropoxymethyl)-4-methyl-1-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])c(COCC(C)(F)F)c1
InChIInChI=1S/C11H13F2NO3/c1-8-3-4-10(14(15)16)9(5-8)6-17-7-11(2,12)13/h3-5H,6-7H2,1-2H3
InChIKeyLEFYVDCXJBBPRN-UHFFFAOYSA-N
XLogP3.08
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 53.08
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

4-methyl-2-[(5-methyl-2-nitrophenyl)methoxymethyl]-1-nitrobenzene
CID 150905300
(5-methyl-2-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91703167
1,2-dimethyl-4-nitro-5-(2,2,2-trifluoroethoxymethyl)benzene
CID 155581608
trimethoxy-[(5-methyl-2-nitrophenyl)methyl]silane
CID 170560619
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
1-[(2,2-difluoro-3-methylbut-3-enoxy)methyl]-4,5-dimethyl-2-nitrobenzene
CID 155581543
1,2,3,4,5-pentafluoro-6-[(4-methyl-2-nitrophenyl)methoxymethyl]benzene
CID 155580354
2-bromo-1-[(5-fluoro-2-nitrophenyl)methoxy]-4-methylbenzene
CID 43443648
4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine
CID 64572741
2-(chloromethyl)-4-(3-methylphenoxy)-1-nitrobenzene
CID 114057920
methyl 2-bromo-3-(5-methyl-2-nitrophenyl)propanoate
CID 112557915

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoropropoxymethyl)-4-methyl-1-nitrobenzene?
The IUPAC name of 2-(2,2-difluoropropoxymethyl)-4-methyl-1-nitrobenzene (CID 155580536) is 2-(2,2-difluoropropoxymethyl)-4-methyl-1-nitrobenzene.
What is the SMILES notation for 2-(2,2-difluoropropoxymethyl)-4-methyl-1-nitrobenzene?
The canonical SMILES for 2-(2,2-difluoropropoxymethyl)-4-methyl-1-nitrobenzene is Cc1ccc([N+](=O)[O-])c(COCC(C)(F)F)c1.
What is the InChIKey of 2-(2,2-difluoropropoxymethyl)-4-methyl-1-nitrobenzene?
The InChIKey is LEFYVDCXJBBPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-8-3-4-10(14(15)16)9(5-8)6-17-7-11(2,12)13/h3-5H,6-7H2,1-2H3.
What are the key properties of 2-(2,2-difluoropropoxymethyl)-4-methyl-1-nitrobenzene?
2-(2,2-difluoropropoxymethyl)-4-methyl-1-nitrobenzene has a molecular weight of 245.22 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoropropoxymethyl)-4-methyl-1-nitrobenzene is sourced from PubChem (CID 155580536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).