1-(difluoromethyl)-3-(1-isocyanatocyclopropyl)-2-methoxy-5-methylbenzene

C13H13F2NO2 — CID 117385272

IUPAC1-(difluoromethyl)-3-(1-isocyanatocyclopropyl)-2-methoxy-5-methylbenzene
SMILESCOc1c(C(F)F)cc(C)cc1C1(N=C=O)CC1
InChIInChI=1S/C13H13F2NO2/c1-8-5-9(12(14)15)11(18-2)10(6-8)13(3-4-13)16-7-17/h5-6,12H,3-4H2,1-2H3
InChIKeyZPDOGPMWQRSYOE-UHFFFAOYSA-N
MW253.25 g/mol
LogP3.27
Rot. Bonds4

About 1-(difluoromethyl)-3-(1-isocyanatocyclopropyl)-2-methoxy-5-methylbenzene

1-(difluoromethyl)-3-(1-isocyanatocyclopropyl)-2-methoxy-5-methylbenzene (PubChem CID 117385272) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-(1-isocyanatocyclopropyl)-2-methoxy-5-methylbenzene.

Molecular Properties

Compound Name1-(difluoromethyl)-3-(1-isocyanatocyclopropyl)-2-methoxy-5-methylbenzene
PubChem CID117385272
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Name1-(difluoromethyl)-3-(1-isocyanatocyclopropyl)-2-methoxy-5-methylbenzene
SMILESCOc1c(C(F)F)cc(C)cc1C1(N=C=O)CC1
InChIInChI=1S/C13H13F2NO2/c1-8-5-9(12(14)15)11(18-2)10(6-8)13(3-4-13)16-7-17/h5-6,12H,3-4H2,1-2H3
InChIKeyZPDOGPMWQRSYOE-UHFFFAOYSA-N
XLogP3.27
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 53.27
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'}

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Related Compounds

1-(difluoromethyl)-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117430569
1-[3-(difluoromethyl)-2-methoxy-5-methylphenyl]cyclobutan-1-amine
CID 117355108
1-bromo-5-(1-isocyanatocyclopropyl)-2,4-dimethoxy-3-methylbenzene
CID 117496755
1-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethoxy-4-methylbenzene
CID 117380659
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117403183
1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117421277
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
1-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
CID 117416863
1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene
CID 117315366
1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene
CID 117463302
2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol
CID 117295523
4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol
CID 117337891

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3-(1-isocyanatocyclopropyl)-2-methoxy-5-methylbenzene?
The IUPAC name of 1-(difluoromethyl)-3-(1-isocyanatocyclopropyl)-2-methoxy-5-methylbenzene (CID 117385272) is 1-(difluoromethyl)-3-(1-isocyanatocyclopropyl)-2-methoxy-5-methylbenzene.
What is the SMILES notation for 1-(difluoromethyl)-3-(1-isocyanatocyclopropyl)-2-methoxy-5-methylbenzene?
The canonical SMILES for 1-(difluoromethyl)-3-(1-isocyanatocyclopropyl)-2-methoxy-5-methylbenzene is COc1c(C(F)F)cc(C)cc1C1(N=C=O)CC1.
What is the InChIKey of 1-(difluoromethyl)-3-(1-isocyanatocyclopropyl)-2-methoxy-5-methylbenzene?
The InChIKey is ZPDOGPMWQRSYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-8-5-9(12(14)15)11(18-2)10(6-8)13(3-4-13)16-7-17/h5-6,12H,3-4H2,1-2H3.
What are the key properties of 1-(difluoromethyl)-3-(1-isocyanatocyclopropyl)-2-methoxy-5-methylbenzene?
1-(difluoromethyl)-3-(1-isocyanatocyclopropyl)-2-methoxy-5-methylbenzene has a molecular weight of 253.25 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-(1-isocyanatocyclopropyl)-2-methoxy-5-methylbenzene is sourced from PubChem (CID 117385272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).