1-(2-fluoropropan-2-yl)-5-(isocyanatomethyl)-2,3-dimethoxybenzene

C13H16FNO3 — CID 117385523

IUPAC1-(2-fluoropropan-2-yl)-5-(isocyanatomethyl)-2,3-dimethoxybenzene
SMILESCOc1cc(CN=C=O)cc(C(C)(C)F)c1OC
InChIInChI=1S/C13H16FNO3/c1-13(2,14)10-5-9(7-15-8-16)6-11(17-3)12(10)18-4/h5-6H,7H2,1-4H3
InChIKeyDBRKVKFWDHBZFZ-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.74
Rot. Bonds5

About 1-(2-fluoropropan-2-yl)-5-(isocyanatomethyl)-2,3-dimethoxybenzene

1-(2-fluoropropan-2-yl)-5-(isocyanatomethyl)-2,3-dimethoxybenzene (PubChem CID 117385523) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 1-(2-fluoropropan-2-yl)-5-(isocyanatomethyl)-2,3-dimethoxybenzene.

Molecular Properties

Compound Name1-(2-fluoropropan-2-yl)-5-(isocyanatomethyl)-2,3-dimethoxybenzene
PubChem CID117385523
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name1-(2-fluoropropan-2-yl)-5-(isocyanatomethyl)-2,3-dimethoxybenzene
SMILESCOc1cc(CN=C=O)cc(C(C)(C)F)c1OC
InChIInChI=1S/C13H16FNO3/c1-13(2,14)10-5-9(7-15-8-16)6-11(17-3)12(10)18-4/h5-6H,7H2,1-4H3
InChIKeyDBRKVKFWDHBZFZ-UHFFFAOYSA-N
XLogP2.74
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]methanol
CID 84691885
2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol
CID 117286578
1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene
CID 117403766
3-fluoro-5-(isocyanatomethyl)-2-methoxyphenol
CID 117286579
1-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]ethanone
CID 117353223
1-bromo-3-(isocyanatomethyl)-2,4,5-trimethoxybenzene
CID 117486065
1-bromo-3-fluoro-2-(isocyanatomethyl)-4,5-dimethoxybenzene
CID 117468113
1-(1,1-difluoroethyl)-3-(isocyanatomethyl)-2-methoxybenzene
CID 117326264
5-(1,1-difluoroethyl)-1-fluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117364180
1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene
CID 117430855
4-(isocyanatomethyl)-2-methoxy-1-(methoxymethoxy)benzene
CID 22507326
6-chloro-2-(isocyanatomethyl)-3,4-dimethoxyphenol
CID 117361033

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoropropan-2-yl)-5-(isocyanatomethyl)-2,3-dimethoxybenzene?
The IUPAC name of 1-(2-fluoropropan-2-yl)-5-(isocyanatomethyl)-2,3-dimethoxybenzene (CID 117385523) is 1-(2-fluoropropan-2-yl)-5-(isocyanatomethyl)-2,3-dimethoxybenzene.
What is the SMILES notation for 1-(2-fluoropropan-2-yl)-5-(isocyanatomethyl)-2,3-dimethoxybenzene?
The canonical SMILES for 1-(2-fluoropropan-2-yl)-5-(isocyanatomethyl)-2,3-dimethoxybenzene is COc1cc(CN=C=O)cc(C(C)(C)F)c1OC.
What is the InChIKey of 1-(2-fluoropropan-2-yl)-5-(isocyanatomethyl)-2,3-dimethoxybenzene?
The InChIKey is DBRKVKFWDHBZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-13(2,14)10-5-9(7-15-8-16)6-11(17-3)12(10)18-4/h5-6H,7H2,1-4H3.
What are the key properties of 1-(2-fluoropropan-2-yl)-5-(isocyanatomethyl)-2,3-dimethoxybenzene?
1-(2-fluoropropan-2-yl)-5-(isocyanatomethyl)-2,3-dimethoxybenzene has a molecular weight of 253.27 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoropropan-2-yl)-5-(isocyanatomethyl)-2,3-dimethoxybenzene is sourced from PubChem (CID 117385523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).