5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol

C13H14FNO3 — CID 117380650

IUPAC5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
SMILESCOc1cc(C2(N=C=O)CCCC2)c(F)cc1O
InChIInChI=1S/C13H14FNO3/c1-18-12-6-9(10(14)7-11(12)17)13(15-8-16)4-2-3-5-13/h6-7,17H,2-5H2,1H3
InChIKeyUPIXOOYADMNXJS-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.64
Rot. Bonds3

About 5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol

5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol (PubChem CID 117380650) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol.

Molecular Properties

Compound Name5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
PubChem CID117380650
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
SMILESCOc1cc(C2(N=C=O)CCCC2)c(F)cc1O
InChIInChI=1S/C13H14FNO3/c1-18-12-6-9(10(14)7-11(12)17)13(15-8-16)4-2-3-5-13/h6-7,17H,2-5H2,1H3
InChIKeyUPIXOOYADMNXJS-UHFFFAOYSA-N
XLogP2.64
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
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

1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene
CID 117427228
1-fluoro-2-(1-isocyanatocyclopentyl)-5-methoxy-4-propan-2-yloxybenzene
CID 117473323
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene
CID 117342002
1-fluoro-2-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 84787812
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117482921
2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
CID 117322693
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol
CID 117300925
5-fluoro-4-(1-isocyanatocyclopropyl)-2-methylphenol
CID 117295513
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene
CID 117425985

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol?
The IUPAC name of 5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol (CID 117380650) is 5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol.
What is the SMILES notation for 5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol?
The canonical SMILES for 5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol is COc1cc(C2(N=C=O)CCCC2)c(F)cc1O.
What is the InChIKey of 5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol?
The InChIKey is UPIXOOYADMNXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-18-12-6-9(10(14)7-11(12)17)13(15-8-16)4-2-3-5-13/h6-7,17H,2-5H2,1H3.
What are the key properties of 5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol?
5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol has a molecular weight of 251.26 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol is sourced from PubChem (CID 117380650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).