2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol

C10H7F2NO2 — CID 117300925

IUPAC2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol
SMILESO=C=NC1(c2cc(F)c(O)cc2F)CC1
InChIInChI=1S/C10H7F2NO2/c11-7-4-9(15)8(12)3-6(7)10(1-2-10)13-5-14/h3-4,15H,1-2H2
InChIKeyYERIGYWDVRQCHD-UHFFFAOYSA-N
MW211.17 g/mol
LogP2.00
Rot. Bonds2

About 2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol

2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol (PubChem CID 117300925) has the molecular formula C10H7F2NO2 and a molecular weight of 211.17 g/mol. Its IUPAC name is 2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol.

Molecular Properties

Compound Name2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol
PubChem CID117300925
Molecular FormulaC10H7F2NO2
Molecular Weight211.17 g/mol
Exact Mass211.04
IUPAC Name2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol
SMILESO=C=NC1(c2cc(F)c(O)cc2F)CC1
InChIInChI=1S/C10H7F2NO2/c11-7-4-9(15)8(12)3-6(7)10(1-2-10)13-5-14/h3-4,15H,1-2H2
InChIKeyYERIGYWDVRQCHD-UHFFFAOYSA-N
XLogP2.00
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 52.00
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

2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
CID 117322693
5-fluoro-4-(1-isocyanatocyclopropyl)-2-methylphenol
CID 117295513
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
CID 117380650
1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117298200
2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid
CID 117421153
2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol
CID 117295523
5-bromo-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
CID 117428131
1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
1-fluoro-2-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 84787812
1-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82074923
2,3-difluoro-6-(1-isocyanatocyclopentyl)phenol
CID 117350081

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol?
The IUPAC name of 2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol (CID 117300925) is 2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol.
What is the SMILES notation for 2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol?
The canonical SMILES for 2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol is O=C=NC1(c2cc(F)c(O)cc2F)CC1.
What is the InChIKey of 2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol?
The InChIKey is YERIGYWDVRQCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO2/c11-7-4-9(15)8(12)3-6(7)10(1-2-10)13-5-14/h3-4,15H,1-2H2.
What are the key properties of 2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol?
2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol has a molecular weight of 211.17 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol is sourced from PubChem (CID 117300925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).