2-(difluoromethoxy)-4-isocyanophenol

C8H5F2NO2 — CID 123904131

IUPAC2-(difluoromethoxy)-4-isocyanophenol
SMILES[C-]#[N+]c1ccc(O)c(OC(F)F)c1
InChIInChI=1S/C8H5F2NO2/c1-11-5-2-3-6(12)7(4-5)13-8(9)10/h2-4,8,12H
InChIKeyRKIRELNPTYKYSF-UHFFFAOYSA-N
MW185.13 g/mol
LogP2.54
Rot. Bonds2

About 2-(difluoromethoxy)-4-isocyanophenol

2-(difluoromethoxy)-4-isocyanophenol (PubChem CID 123904131) has the molecular formula C8H5F2NO2 and a molecular weight of 185.13 g/mol. Its IUPAC name is 2-(difluoromethoxy)-4-isocyanophenol.

Molecular Properties

Compound Name2-(difluoromethoxy)-4-isocyanophenol
PubChem CID123904131
Molecular FormulaC8H5F2NO2
Molecular Weight185.13 g/mol
Exact Mass185.03
IUPAC Name2-(difluoromethoxy)-4-isocyanophenol
SMILES[C-]#[N+]c1ccc(O)c(OC(F)F)c1
InChIInChI=1S/C8H5F2NO2/c1-11-5-2-3-6(12)7(4-5)13-8(9)10/h2-4,8,12H
InChIKeyRKIRELNPTYKYSF-UHFFFAOYSA-N
XLogP2.54
TPSA33.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.13
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(difluoromethoxy)-4-nitrophenol
CID 118799292
4-(3-chloropropyl)-2-(difluoromethoxy)phenol
CID 118807022
1-bromo-3-[3-(difluoromethoxy)-4-hydroxyphenyl]propan-2-one
CID 134616422
1-(difluoromethoxymethyl)-2-fluoro-4-isocyanobenzene
CID 169060451
ethyl 3-[3-(difluoromethoxy)-4-hydroxyphenyl]propanoate
CID 134632501
5-(aminomethyl)-2-(difluoromethoxy)phenol
CID 59300031
4-(difluoromethoxy)-3-hydroxybenzoic acid
CID 59224129
4-(difluoromethoxy)-2-hydroxybenzamide
CID 141002128
5-isocyano-2-nitrosophenol
CID 59565982
5-amino-2-(difluoromethoxy)benzoic acid;hydrochloride
CID 50988657
(3-isocyanophenyl)methanediol
CID 20679604
2,3-bis(difluoromethoxy)naphthalene
CID 119020355

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-4-isocyanophenol?
The IUPAC name of 2-(difluoromethoxy)-4-isocyanophenol (CID 123904131) is 2-(difluoromethoxy)-4-isocyanophenol.
What is the SMILES notation for 2-(difluoromethoxy)-4-isocyanophenol?
The canonical SMILES for 2-(difluoromethoxy)-4-isocyanophenol is [C-]#[N+]c1ccc(O)c(OC(F)F)c1.
What is the InChIKey of 2-(difluoromethoxy)-4-isocyanophenol?
The InChIKey is RKIRELNPTYKYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO2/c1-11-5-2-3-6(12)7(4-5)13-8(9)10/h2-4,8,12H.
What are the key properties of 2-(difluoromethoxy)-4-isocyanophenol?
2-(difluoromethoxy)-4-isocyanophenol has a molecular weight of 185.13 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-4-isocyanophenol is sourced from PubChem (CID 123904131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).