1-(difluoromethoxy)-4-(1-isocyanatocyclopentyl)benzene

C13H13F2NO2 — CID 117385253

IUPAC1-(difluoromethoxy)-4-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2ccc(OC(F)F)cc2)CCCC1
InChIInChI=1S/C13H13F2NO2/c14-12(15)18-11-5-3-10(4-6-11)13(16-9-17)7-1-2-8-13/h3-6,12H,1-2,7-8H2
InChIKeyCDKDASUUWRZUIX-UHFFFAOYSA-N
MW253.25 g/mol
LogP3.39
Rot. Bonds4

About 1-(difluoromethoxy)-4-(1-isocyanatocyclopentyl)benzene

1-(difluoromethoxy)-4-(1-isocyanatocyclopentyl)benzene (PubChem CID 117385253) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-(difluoromethoxy)-4-(1-isocyanatocyclopentyl)benzene.

Molecular Properties

Compound Name1-(difluoromethoxy)-4-(1-isocyanatocyclopentyl)benzene
PubChem CID117385253
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Name1-(difluoromethoxy)-4-(1-isocyanatocyclopentyl)benzene
SMILESO=C=NC1(c2ccc(OC(F)F)cc2)CCCC1
InChIInChI=1S/C13H13F2NO2/c14-12(15)18-11-5-3-10(4-6-11)13(16-9-17)7-1-2-8-13/h3-6,12H,1-2,7-8H2
InChIKeyCDKDASUUWRZUIX-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
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'}

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Related Compounds

1-bromo-4-(1-isocyanatocyclohexyl)benzene
CID 82093849
1-(1-isocyanatocyclopentyl)-4-(methoxymethyl)benzene
CID 117334446
1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117421277
5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
CID 117327358
2-fluoro-5-(1-isocyanatocyclopentyl)aniline
CID 117112640
1-(2,2-difluoroethylsulfanyl)-4-(1-isocyanatocyclopropyl)benzene
CID 84804939
[1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol
CID 117113047
[1-[4-(difluoromethoxy)phenyl]cycloheptyl]methanamine
CID 28937862
4-(1-isocyanatocyclobutyl)-2-methyl-1-propan-2-yloxybenzene
CID 117365393
1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene
CID 117391758
2-chloro-1-cyclobutyloxy-4-(1-isocyanatocyclopentyl)benzene
CID 117471227
6-(1-isocyanatocyclopentyl)isoquinoline
CID 117349317

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-4-(1-isocyanatocyclopentyl)benzene?
The IUPAC name of 1-(difluoromethoxy)-4-(1-isocyanatocyclopentyl)benzene (CID 117385253) is 1-(difluoromethoxy)-4-(1-isocyanatocyclopentyl)benzene.
What is the SMILES notation for 1-(difluoromethoxy)-4-(1-isocyanatocyclopentyl)benzene?
The canonical SMILES for 1-(difluoromethoxy)-4-(1-isocyanatocyclopentyl)benzene is O=C=NC1(c2ccc(OC(F)F)cc2)CCCC1.
What is the InChIKey of 1-(difluoromethoxy)-4-(1-isocyanatocyclopentyl)benzene?
The InChIKey is CDKDASUUWRZUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c14-12(15)18-11-5-3-10(4-6-11)13(16-9-17)7-1-2-8-13/h3-6,12H,1-2,7-8H2.
What are the key properties of 1-(difluoromethoxy)-4-(1-isocyanatocyclopentyl)benzene?
1-(difluoromethoxy)-4-(1-isocyanatocyclopentyl)benzene has a molecular weight of 253.25 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-4-(1-isocyanatocyclopentyl)benzene is sourced from PubChem (CID 117385253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).