2-[difluoro(isocyanato)methyl]-1-methoxy-4-methylbenzene

C10H9F2NO2 — CID 105466502

IUPAC2-[difluoro(isocyanato)methyl]-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1C(F)(F)N=C=O
InChIInChI=1S/C10H9F2NO2/c1-7-3-4-9(15-2)8(5-7)10(11,12)13-6-14/h3-5H,1-2H3
InChIKeyNKILDXPUIQQQTL-UHFFFAOYSA-N
MW213.18 g/mol
LogP2.39
Rot. Bonds3

About 2-[difluoro(isocyanato)methyl]-1-methoxy-4-methylbenzene

2-[difluoro(isocyanato)methyl]-1-methoxy-4-methylbenzene (PubChem CID 105466502) has the molecular formula C10H9F2NO2 and a molecular weight of 213.18 g/mol. Its IUPAC name is 2-[difluoro(isocyanato)methyl]-1-methoxy-4-methylbenzene.

Molecular Properties

Compound Name2-[difluoro(isocyanato)methyl]-1-methoxy-4-methylbenzene
PubChem CID105466502
Molecular FormulaC10H9F2NO2
Molecular Weight213.18 g/mol
Exact Mass213.06
IUPAC Name2-[difluoro(isocyanato)methyl]-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1C(F)(F)N=C=O
InChIInChI=1S/C10H9F2NO2/c1-7-3-4-9(15-2)8(5-7)10(11,12)13-6-14/h3-5H,1-2H3
InChIKeyNKILDXPUIQQQTL-UHFFFAOYSA-N
XLogP2.39
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.18
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[cyclopropyl(difluoro)methyl]-1-methoxy-4-methylbenzene
CID 116841637
2-ethyl-2-(2-methoxy-5-methylphenyl)butanenitrile
CID 55026470
4-chloro-2-(2-isocyanatopropan-2-yl)-1-methoxybenzene
CID 82080893
1,1,1-trifluoro-2-(2-methoxy-5-methylphenyl)butan-2-ol
CID 83958038
2-(2-methoxy-5-methylphenyl)-N-methylpropan-2-amine
CID 82281676
2-amino-2-(2-methoxy-5-methylphenyl)propanenitrile
CID 16794194
3-(2-methoxy-5-methylphenyl)pentan-3-ol
CID 62796425
2-fluoro-3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoic acid
CID 79366441
4-methyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzene
CID 54396173
2,2-dimethoxy-2-(2-methoxy-5-methylphenyl)ethanamine
CID 79016908
N-[2,2-difluoro-2-(2-methoxy-5-methylphenyl)ethyl]-2-methylpropan-1-amine
CID 83107386
N,2-diethyl-2-(2-methoxy-5-methylphenyl)butan-1-amine
CID 62594384

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro(isocyanato)methyl]-1-methoxy-4-methylbenzene?
The IUPAC name of 2-[difluoro(isocyanato)methyl]-1-methoxy-4-methylbenzene (CID 105466502) is 2-[difluoro(isocyanato)methyl]-1-methoxy-4-methylbenzene.
What is the SMILES notation for 2-[difluoro(isocyanato)methyl]-1-methoxy-4-methylbenzene?
The canonical SMILES for 2-[difluoro(isocyanato)methyl]-1-methoxy-4-methylbenzene is COc1ccc(C)cc1C(F)(F)N=C=O.
What is the InChIKey of 2-[difluoro(isocyanato)methyl]-1-methoxy-4-methylbenzene?
The InChIKey is NKILDXPUIQQQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO2/c1-7-3-4-9(15-2)8(5-7)10(11,12)13-6-14/h3-5H,1-2H3.
What are the key properties of 2-[difluoro(isocyanato)methyl]-1-methoxy-4-methylbenzene?
2-[difluoro(isocyanato)methyl]-1-methoxy-4-methylbenzene has a molecular weight of 213.18 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro(isocyanato)methyl]-1-methoxy-4-methylbenzene is sourced from PubChem (CID 105466502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).