2-chloro-4-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)phenol

C11H7ClF3NO2 — CID 117445069

IUPAC2-chloro-4-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)phenol
SMILESO=C=NC1(c2cc(Cl)c(O)cc2C(F)(F)F)CC1
InChIInChI=1S/C11H7ClF3NO2/c12-8-3-6(10(1-2-10)16-5-17)7(4-9(8)18)11(13,14)15/h3-4,18H,1-2H2
InChIKeyBJFZIYGHEUYSIR-UHFFFAOYSA-N
MW277.63 g/mol
LogP3.39
Rot. Bonds2

About 2-chloro-4-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)phenol

2-chloro-4-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)phenol (PubChem CID 117445069) has the molecular formula C11H7ClF3NO2 and a molecular weight of 277.63 g/mol. Its IUPAC name is 2-chloro-4-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-chloro-4-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)phenol
PubChem CID117445069
Molecular FormulaC11H7ClF3NO2
Molecular Weight277.63 g/mol
Exact Mass277.01
IUPAC Name2-chloro-4-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)phenol
SMILESO=C=NC1(c2cc(Cl)c(O)cc2C(F)(F)F)CC1
InChIInChI=1S/C11H7ClF3NO2/c12-8-3-6(10(1-2-10)16-5-17)7(4-9(8)18)11(13,14)15/h3-4,18H,1-2H2
InChIKeyBJFZIYGHEUYSIR-UHFFFAOYSA-N
XLogP3.39
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.63
LogP ≤ 53.39
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'}

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Related Compounds

4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol
CID 117463295
4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol
CID 117359078
1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene
CID 117408896
8-(1-isocyanatocyclopropyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117482116
1-chloro-2-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene
CID 117408897
7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine
CID 117482111
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene
CID 117485360
1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117437469
1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol
CID 117300925
4-chloro-3-(1-isocyanatocyclobutyl)phenol
CID 117321026
2-chloro-4-(2-methylpyrrolidin-2-yl)-5-(trifluoromethyl)phenol
CID 117448659

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)phenol?
The IUPAC name of 2-chloro-4-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)phenol (CID 117445069) is 2-chloro-4-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-chloro-4-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-chloro-4-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)phenol is O=C=NC1(c2cc(Cl)c(O)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-chloro-4-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)phenol?
The InChIKey is BJFZIYGHEUYSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3NO2/c12-8-3-6(10(1-2-10)16-5-17)7(4-9(8)18)11(13,14)15/h3-4,18H,1-2H2.
What are the key properties of 2-chloro-4-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)phenol?
2-chloro-4-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)phenol has a molecular weight of 277.63 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)phenol is sourced from PubChem (CID 117445069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).