2,3,4-trifluoro-6-(isocyanatomethyl)phenol

C8H4F3NO2 — CID 117291250

IUPAC2,3,4-trifluoro-6-(isocyanatomethyl)phenol
SMILESO=C=NCc1cc(F)c(F)c(F)c1O
InChIInChI=1S/C8H4F3NO2/c9-5-1-4(2-12-3-13)8(14)7(11)6(5)10/h1,14H,2H2
InChIKeyBZGJVZMCMAPMQN-UHFFFAOYSA-N
MW203.12 g/mol
LogP1.65
Rot. Bonds2

About 2,3,4-trifluoro-6-(isocyanatomethyl)phenol

2,3,4-trifluoro-6-(isocyanatomethyl)phenol (PubChem CID 117291250) has the molecular formula C8H4F3NO2 and a molecular weight of 203.12 g/mol. Its IUPAC name is 2,3,4-trifluoro-6-(isocyanatomethyl)phenol.

Molecular Properties

Compound Name2,3,4-trifluoro-6-(isocyanatomethyl)phenol
PubChem CID117291250
Molecular FormulaC8H4F3NO2
Molecular Weight203.12 g/mol
Exact Mass203.02
IUPAC Name2,3,4-trifluoro-6-(isocyanatomethyl)phenol
SMILESO=C=NCc1cc(F)c(F)c(F)c1O
InChIInChI=1S/C8H4F3NO2/c9-5-1-4(2-12-3-13)8(14)7(11)6(5)10/h1,14H,2H2
InChIKeyBZGJVZMCMAPMQN-UHFFFAOYSA-N
XLogP1.65
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.12
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene
CID 117114804
1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117329800
1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene
CID 83402378
4-fluoro-3-(isocyanatomethyl)-5-methylphenol
CID 117278549
5-chloro-2-(isocyanatomethyl)phenol
CID 117279668
1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene
CID 117306426
ethyl 2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate
CID 86662985
4-fluoro-3-(isocyanatomethyl)benzene-1,2-diol
CID 117279303
3-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117291478
5-fluoro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene
CID 117282197
2-(isocyanatomethyl)phenol
CID 89330095
2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol
CID 117286578

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-6-(isocyanatomethyl)phenol?
The IUPAC name of 2,3,4-trifluoro-6-(isocyanatomethyl)phenol (CID 117291250) is 2,3,4-trifluoro-6-(isocyanatomethyl)phenol.
What is the SMILES notation for 2,3,4-trifluoro-6-(isocyanatomethyl)phenol?
The canonical SMILES for 2,3,4-trifluoro-6-(isocyanatomethyl)phenol is O=C=NCc1cc(F)c(F)c(F)c1O.
What is the InChIKey of 2,3,4-trifluoro-6-(isocyanatomethyl)phenol?
The InChIKey is BZGJVZMCMAPMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO2/c9-5-1-4(2-12-3-13)8(14)7(11)6(5)10/h1,14H,2H2.
What are the key properties of 2,3,4-trifluoro-6-(isocyanatomethyl)phenol?
2,3,4-trifluoro-6-(isocyanatomethyl)phenol has a molecular weight of 203.12 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-6-(isocyanatomethyl)phenol is sourced from PubChem (CID 117291250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).