4-(difluoromethyl)-2-(1-isocyanatocyclopropyl)phenol

C11H9F2NO2 — CID 117322713

IUPAC4-(difluoromethyl)-2-(1-isocyanatocyclopropyl)phenol
SMILESO=C=NC1(c2cc(C(F)F)ccc2O)CC1
InChIInChI=1S/C11H9F2NO2/c12-10(13)7-1-2-9(16)8(5-7)11(3-4-11)14-6-15/h1-2,5,10,16H,3-4H2
InChIKeyAJHPGTWCUZYZJP-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.65
Rot. Bonds3

About 4-(difluoromethyl)-2-(1-isocyanatocyclopropyl)phenol

4-(difluoromethyl)-2-(1-isocyanatocyclopropyl)phenol (PubChem CID 117322713) has the molecular formula C11H9F2NO2 and a molecular weight of 225.19 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(1-isocyanatocyclopropyl)phenol.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(1-isocyanatocyclopropyl)phenol
PubChem CID117322713
Molecular FormulaC11H9F2NO2
Molecular Weight225.19 g/mol
Exact Mass225.06
IUPAC Name4-(difluoromethyl)-2-(1-isocyanatocyclopropyl)phenol
SMILESO=C=NC1(c2cc(C(F)F)ccc2O)CC1
InChIInChI=1S/C11H9F2NO2/c12-10(13)7-1-2-9(16)8(5-7)11(3-4-11)14-6-15/h1-2,5,10,16H,3-4H2
InChIKeyAJHPGTWCUZYZJP-UHFFFAOYSA-N
XLogP2.65
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.65
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

1-chloro-4-(difluoromethyl)-2-(1-isocyanatocyclobutyl)benzene
CID 117397408
1-[5-(difluoromethyl)-2-hydroxyphenyl]cyclopropane-1-carboxylic acid
CID 117328253
2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol
CID 117300925
4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol
CID 117359078
2-bromo-6-(1-isocyanatocyclopropyl)-4-propan-2-ylphenol
CID 117477057
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopropyl)phenol
CID 117368297
2-(1-isocyanatocyclopropyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 117464016
2-(1-isocyanatocyclopentyl)-4-pyrrolidin-1-ylphenol
CID 117433843
2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol
CID 117399515
5-fluoro-4-(1-isocyanatocyclopropyl)-2-methylphenol
CID 117295513
7-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117412135

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(1-isocyanatocyclopropyl)phenol?
The IUPAC name of 4-(difluoromethyl)-2-(1-isocyanatocyclopropyl)phenol (CID 117322713) is 4-(difluoromethyl)-2-(1-isocyanatocyclopropyl)phenol.
What is the SMILES notation for 4-(difluoromethyl)-2-(1-isocyanatocyclopropyl)phenol?
The canonical SMILES for 4-(difluoromethyl)-2-(1-isocyanatocyclopropyl)phenol is O=C=NC1(c2cc(C(F)F)ccc2O)CC1.
What is the InChIKey of 4-(difluoromethyl)-2-(1-isocyanatocyclopropyl)phenol?
The InChIKey is AJHPGTWCUZYZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2/c12-10(13)7-1-2-9(16)8(5-7)11(3-4-11)14-6-15/h1-2,5,10,16H,3-4H2.
What are the key properties of 4-(difluoromethyl)-2-(1-isocyanatocyclopropyl)phenol?
4-(difluoromethyl)-2-(1-isocyanatocyclopropyl)phenol has a molecular weight of 225.19 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(1-isocyanatocyclopropyl)phenol is sourced from PubChem (CID 117322713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).