2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol

C12H11F2NO2 — CID 117350076

IUPAC2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol
SMILESO=C=NC1(c2cc(F)c(O)c(F)c2)CCCC1
InChIInChI=1S/C12H11F2NO2/c13-9-5-8(6-10(14)11(9)17)12(15-7-16)3-1-2-4-12/h5-6,17H,1-4H2
InChIKeyACLRFCLKXLBDAF-UHFFFAOYSA-N
MW239.22 g/mol
LogP2.78
Rot. Bonds2

About 2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol

2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol (PubChem CID 117350076) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is 2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol.

Molecular Properties

Compound Name2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol
PubChem CID117350076
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Name2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol
SMILESO=C=NC1(c2cc(F)c(O)c(F)c2)CCCC1
InChIInChI=1S/C12H11F2NO2/c13-9-5-8(6-10(14)11(9)17)12(15-7-16)3-1-2-4-12/h5-6,17H,1-4H2
InChIKeyACLRFCLKXLBDAF-UHFFFAOYSA-N
XLogP2.78
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 52.78
H-Bond Donors ≤ 51
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

3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319093
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117397392
2,6-difluoro-4-(1-isocyanatocyclopropyl)benzoic acid
CID 117350005
3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117346117
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
2-fluoro-5-(1-isocyanatocyclopentyl)aniline
CID 117112640
2,3-difluoro-6-(1-isocyanatocyclopentyl)phenol
CID 117350081
5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117431836
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
3-fluoro-6-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319095
2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
CID 117322693
1-fluoro-3-(1-isocyanatocyclopentyl)-5-propan-2-ylbenzene
CID 117370879

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol?
The IUPAC name of 2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol (CID 117350076) is 2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol.
What is the SMILES notation for 2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol?
The canonical SMILES for 2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol is O=C=NC1(c2cc(F)c(O)c(F)c2)CCCC1.
What is the InChIKey of 2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol?
The InChIKey is ACLRFCLKXLBDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c13-9-5-8(6-10(14)11(9)17)12(15-7-16)3-1-2-4-12/h5-6,17H,1-4H2.
What are the key properties of 2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol?
2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol has a molecular weight of 239.22 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol is sourced from PubChem (CID 117350076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).