2-(1-fluoroethyl)-4-(isocyanatomethyl)phenol

C10H10FNO2 — CID 117284995

IUPAC2-(1-fluoroethyl)-4-(isocyanatomethyl)phenol
SMILESCC(F)c1cc(CN=C=O)ccc1O
InChIInChI=1S/C10H10FNO2/c1-7(11)9-4-8(5-12-6-13)2-3-10(9)14/h2-4,7,14H,5H2,1H3
InChIKeyGGWAIRRXPHNRJW-UHFFFAOYSA-N
MW195.19 g/mol
LogP2.26
Rot. Bonds3

About 2-(1-fluoroethyl)-4-(isocyanatomethyl)phenol

2-(1-fluoroethyl)-4-(isocyanatomethyl)phenol (PubChem CID 117284995) has the molecular formula C10H10FNO2 and a molecular weight of 195.19 g/mol. Its IUPAC name is 2-(1-fluoroethyl)-4-(isocyanatomethyl)phenol.

Molecular Properties

Compound Name2-(1-fluoroethyl)-4-(isocyanatomethyl)phenol
PubChem CID117284995
Molecular FormulaC10H10FNO2
Molecular Weight195.19 g/mol
Exact Mass195.07
IUPAC Name2-(1-fluoroethyl)-4-(isocyanatomethyl)phenol
SMILESCC(F)c1cc(CN=C=O)ccc1O
InChIInChI=1S/C10H10FNO2/c1-7(11)9-4-8(5-12-6-13)2-3-10(9)14/h2-4,7,14H,5H2,1H3
InChIKeyGGWAIRRXPHNRJW-UHFFFAOYSA-N
XLogP2.26
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 52.26
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'}

Analyze 2-(1-fluoroethyl)-4-(isocyanatomethyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(aminooxymethyl)-2-(1-fluoroethyl)phenol
CID 117280118
4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene
CID 82283009
4-[4-(isocyanatomethyl)phenyl]butan-2-ol
CID 117114720
4-amino-2-(1-fluoroethyl)phenol
CID 143243715
3-amino-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid
CID 84691068
2-isocyanato-4-(isocyanatomethyl)-1-methylbenzene
CID 21225490
3-fluoro-5-(isocyanatomethyl)-2-methoxyphenol
CID 117286579
1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene
CID 57430093
3-amino-2-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid
CID 84691069
4-(dimethylamino)-2-(isocyanatomethyl)phenol
CID 117282936
2,2,3,3-tetrafluoro-6-(isocyanatomethyl)-1,4-benzodioxine
CID 117411793
3-cyclopropyl-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid
CID 117383662

Frequently Asked Questions

What is the IUPAC name of 2-(1-fluoroethyl)-4-(isocyanatomethyl)phenol?
The IUPAC name of 2-(1-fluoroethyl)-4-(isocyanatomethyl)phenol (CID 117284995) is 2-(1-fluoroethyl)-4-(isocyanatomethyl)phenol.
What is the SMILES notation for 2-(1-fluoroethyl)-4-(isocyanatomethyl)phenol?
The canonical SMILES for 2-(1-fluoroethyl)-4-(isocyanatomethyl)phenol is CC(F)c1cc(CN=C=O)ccc1O.
What is the InChIKey of 2-(1-fluoroethyl)-4-(isocyanatomethyl)phenol?
The InChIKey is GGWAIRRXPHNRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2/c1-7(11)9-4-8(5-12-6-13)2-3-10(9)14/h2-4,7,14H,5H2,1H3.
What are the key properties of 2-(1-fluoroethyl)-4-(isocyanatomethyl)phenol?
2-(1-fluoroethyl)-4-(isocyanatomethyl)phenol has a molecular weight of 195.19 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoroethyl)-4-(isocyanatomethyl)phenol is sourced from PubChem (CID 117284995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).