4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol

C12H11ClFNO3 — CID 117431844

IUPAC4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol
SMILESCOc1c(O)cc(F)c(Cl)c1C1(N=C=O)CCC1
InChIInChI=1S/C12H11ClFNO3/c1-18-11-8(17)5-7(14)10(13)9(11)12(15-6-16)3-2-4-12/h5,17H,2-4H2,1H3
InChIKeyGHIHSTNLXBJTQX-UHFFFAOYSA-N
MW271.67 g/mol
LogP2.91
Rot. Bonds3

About 4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol

4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol (PubChem CID 117431844) has the molecular formula C12H11ClFNO3 and a molecular weight of 271.67 g/mol. Its IUPAC name is 4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol.

Molecular Properties

Compound Name4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol
PubChem CID117431844
Molecular FormulaC12H11ClFNO3
Molecular Weight271.67 g/mol
Exact Mass271.04
IUPAC Name4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol
SMILESCOc1c(O)cc(F)c(Cl)c1C1(N=C=O)CCC1
InChIInChI=1S/C12H11ClFNO3/c1-18-11-8(17)5-7(14)10(13)9(11)12(15-6-16)3-2-4-12/h5,17H,2-4H2,1H3
InChIKeyGHIHSTNLXBJTQX-UHFFFAOYSA-N
XLogP2.91
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.67
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 117392075
5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
CID 117380650
1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117456022
4-chloro-2-fluoro-6-(1-isocyanatocyclobutyl)-3-methoxyphenol
CID 117431843
5-chloro-4-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117397373
4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol
CID 117351780
1-fluoro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxy-5-methylbenzene
CID 117447718
4-bromo-5-fluoro-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117485980
5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol
CID 117479756
2-chloro-1,3,5-trifluoro-4-(1-isocyanatocyclopentyl)benzene
CID 117441273
5-chloro-4-fluoro-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117431836
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol?
The IUPAC name of 4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol (CID 117431844) is 4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol.
What is the SMILES notation for 4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol?
The canonical SMILES for 4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol is COc1c(O)cc(F)c(Cl)c1C1(N=C=O)CCC1.
What is the InChIKey of 4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol?
The InChIKey is GHIHSTNLXBJTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO3/c1-18-11-8(17)5-7(14)10(13)9(11)12(15-6-16)3-2-4-12/h5,17H,2-4H2,1H3.
What are the key properties of 4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol?
4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol has a molecular weight of 271.67 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol is sourced from PubChem (CID 117431844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).