1-(1,1-difluoroethyl)-5-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene

C16H19F2NO3 — CID 117496184

IUPAC1-(1,1-difluoroethyl)-5-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
SMILESCOc1cc(C2(N=C=O)CCCC2)cc(C(C)(F)F)c1OC
InChIInChI=1S/C16H19F2NO3/c1-15(17,18)12-8-11(9-13(21-2)14(12)22-3)16(19-10-20)6-4-5-7-16/h8-9H,4-7H2,1-3H3
InChIKeyUVJHEOQCFAHHPR-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.92
Rot. Bonds5

About 1-(1,1-difluoroethyl)-5-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene

1-(1,1-difluoroethyl)-5-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene (PubChem CID 117496184) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-5-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-5-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
PubChem CID117496184
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name1-(1,1-difluoroethyl)-5-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
SMILESCOc1cc(C2(N=C=O)CCCC2)cc(C(C)(F)F)c1OC
InChIInChI=1S/C16H19F2NO3/c1-15(17,18)12-8-11(9-13(21-2)14(12)22-3)16(19-10-20)6-4-5-7-16/h8-9H,4-7H2,1-3H3
InChIKeyUVJHEOQCFAHHPR-UHFFFAOYSA-N
XLogP3.92
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.92
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

4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline
CID 117373591
5-tert-butyl-1-(1-isocyanatocyclobutyl)-2,3-dimethoxybenzene
CID 117467578
1-(1-isocyanatocyclopentyl)-3-methoxy-5-(trifluoromethyl)benzene
CID 117459268
1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene
CID 117418620
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene
CID 117485360
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene
CID 117451494
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 117485610
2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085813
2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene
CID 117425985

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-5-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene?
The IUPAC name of 1-(1,1-difluoroethyl)-5-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene (CID 117496184) is 1-(1,1-difluoroethyl)-5-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene.
What is the SMILES notation for 1-(1,1-difluoroethyl)-5-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene?
The canonical SMILES for 1-(1,1-difluoroethyl)-5-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene is COc1cc(C2(N=C=O)CCCC2)cc(C(C)(F)F)c1OC.
What is the InChIKey of 1-(1,1-difluoroethyl)-5-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene?
The InChIKey is UVJHEOQCFAHHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-15(17,18)12-8-11(9-13(21-2)14(12)22-3)16(19-10-20)6-4-5-7-16/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-(1,1-difluoroethyl)-5-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene?
1-(1,1-difluoroethyl)-5-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene has a molecular weight of 311.33 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-5-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene is sourced from PubChem (CID 117496184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).