4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol

C13H12F3NO3 — CID 117463295

IUPAC4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol
SMILESO=C=NC1(c2cc(O)c(O)cc2C(F)(F)F)CCCC1
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)9-6-11(20)10(19)5-8(9)12(17-7-18)3-1-2-4-12/h5-6,19-20H,1-4H2
InChIKeyVQMKKQUCJQMCQK-UHFFFAOYSA-N
MW287.24 g/mol
LogP3.22
Rot. Bonds2

About 4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol

4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol (PubChem CID 117463295) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol
PubChem CID117463295
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol
SMILESO=C=NC1(c2cc(O)c(O)cc2C(F)(F)F)CCCC1
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)9-6-11(20)10(19)5-8(9)12(17-7-18)3-1-2-4-12/h5-6,19-20H,1-4H2
InChIKeyVQMKKQUCJQMCQK-UHFFFAOYSA-N
XLogP3.22
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)phenol
CID 117445069
4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol
CID 117359078
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene
CID 117485360
7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine
CID 117482111
8-(1-isocyanatocyclopropyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117482116
2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
CID 117322693
2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol
CID 117436304
4-(1-aminocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol
CID 117406727
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
2-(1-isocyanatocyclobutyl)-5-methylbenzene-1,4-diol
CID 117311981
5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117440456
4-(1-aminocyclobutyl)-5-(trifluoromethyl)benzene-1,2-diol
CID 117369621

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol?
The IUPAC name of 4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol (CID 117463295) is 4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol.
What is the SMILES notation for 4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol?
The canonical SMILES for 4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol is O=C=NC1(c2cc(O)c(O)cc2C(F)(F)F)CCCC1.
What is the InChIKey of 4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol?
The InChIKey is VQMKKQUCJQMCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c14-13(15,16)9-6-11(20)10(19)5-8(9)12(17-7-18)3-1-2-4-12/h5-6,19-20H,1-4H2.
What are the key properties of 4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol?
4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol has a molecular weight of 287.24 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol is sourced from PubChem (CID 117463295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).