2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol

C11H10FNO2 — CID 117295523

IUPAC2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol
SMILESCc1cc(F)c(O)c(C2(N=C=O)CC2)c1
InChIInChI=1S/C11H10FNO2/c1-7-4-8(10(15)9(12)5-7)11(2-3-11)13-6-14/h4-5,15H,2-3H2,1H3
InChIKeyHJZCWZOLAHMMHV-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.16
Rot. Bonds2

About 2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol

2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol (PubChem CID 117295523) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is 2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol.

Molecular Properties

Compound Name2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol
PubChem CID117295523
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Name2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol
SMILESCc1cc(F)c(O)c(C2(N=C=O)CC2)c1
InChIInChI=1S/C11H10FNO2/c1-7-4-8(10(15)9(12)5-7)11(2-3-11)13-6-14/h4-5,15H,2-3H2,1H3
InChIKeyHJZCWZOLAHMMHV-UHFFFAOYSA-N
XLogP2.16
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.16
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

2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol
CID 117402312
5-fluoro-4-(1-isocyanatocyclopropyl)-2-methylphenol
CID 117295513
4-fluoro-2-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117315395
2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol
CID 117300925
1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117298200
5-bromo-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
CID 117428131
2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol
CID 117350076
2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid
CID 117341660
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
2-(1-aminocyclobutyl)-6-fluoro-4-methylphenol
CID 117285395
1-(difluoromethyl)-3-(1-isocyanatocyclopropyl)-2-methoxy-5-methylbenzene
CID 117385272

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol?
The IUPAC name of 2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol (CID 117295523) is 2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol.
What is the SMILES notation for 2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol?
The canonical SMILES for 2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol is Cc1cc(F)c(O)c(C2(N=C=O)CC2)c1.
What is the InChIKey of 2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol?
The InChIKey is HJZCWZOLAHMMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c1-7-4-8(10(15)9(12)5-7)11(2-3-11)13-6-14/h4-5,15H,2-3H2,1H3.
What are the key properties of 2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol?
2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol has a molecular weight of 207.20 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol is sourced from PubChem (CID 117295523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).