6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol

C13H14FNO2 — CID 117341959

IUPAC6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol
SMILESCc1ccc(F)c(O)c1C1(N=C=O)CCCC1
InChIInChI=1S/C13H14FNO2/c1-9-4-5-10(14)12(17)11(9)13(15-8-16)6-2-3-7-13/h4-5,17H,2-3,6-7H2,1H3
InChIKeyXOKXCOAWYCNIMK-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.94
Rot. Bonds2

About 6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol

6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol (PubChem CID 117341959) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol.

Molecular Properties

Compound Name6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol
PubChem CID117341959
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol
SMILESCc1ccc(F)c(O)c1C1(N=C=O)CCCC1
InChIInChI=1S/C13H14FNO2/c1-9-4-5-10(14)12(17)11(9)13(15-8-16)6-2-3-7-13/h4-5,17H,2-3,6-7H2,1H3
InChIKeyXOKXCOAWYCNIMK-UHFFFAOYSA-N
XLogP2.94
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol
CID 117348059
3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117346117
3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319095
2,3-difluoro-6-(1-isocyanatocyclopentyl)phenol
CID 117350081
5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117431836
5-bromo-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
CID 117494889
2-(1-isocyanatocyclobutyl)-3-methoxy-6-methylphenol
CID 117337958
1-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375925
3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol
CID 117311983
2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol
CID 117350076
4-chloro-2-(1-isocyanatocyclopentyl)-3,6-dimethylphenol
CID 117418617
5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117397373

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol?
The IUPAC name of 6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol (CID 117341959) is 6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol.
What is the SMILES notation for 6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol?
The canonical SMILES for 6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol is Cc1ccc(F)c(O)c1C1(N=C=O)CCCC1.
What is the InChIKey of 6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol?
The InChIKey is XOKXCOAWYCNIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-9-4-5-10(14)12(17)11(9)13(15-8-16)6-2-3-7-13/h4-5,17H,2-3,6-7H2,1H3.
What are the key properties of 6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol?
6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol has a molecular weight of 235.26 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(1-isocyanatocyclopentyl)-3-methylphenol is sourced from PubChem (CID 117341959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).