4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol

C11H8F3NO2 — CID 117359078

IUPAC4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol
SMILESO=C=NC1(c2ccc(O)cc2C(F)(F)F)CC1
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)9-5-7(17)1-2-8(9)10(3-4-10)15-6-16/h1-2,5,17H,3-4H2
InChIKeyMQWCODAKGZSVJV-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.74
Rot. Bonds2

About 4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol

4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol (PubChem CID 117359078) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is 4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol
PubChem CID117359078
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol
SMILESO=C=NC1(c2ccc(O)cc2C(F)(F)F)CC1
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)9-5-7(17)1-2-8(9)10(3-4-10)15-6-16/h1-2,5,17H,3-4H2
InChIKeyMQWCODAKGZSVJV-UHFFFAOYSA-N
XLogP2.74
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.74
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
2-chloro-4-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)phenol
CID 117445069
3-bromo-4-(1-isocyanatocyclopentyl)phenol
CID 117452968
4-chloro-3-(1-isocyanatocyclobutyl)phenol
CID 117321026
4-bromo-3-(1-isocyanatocyclobutyl)phenol
CID 117423675
8-(1-isocyanatocyclopropyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117482116
1-(1-isocyanato-3,3-dimethylcyclobutyl)-2-(trifluoromethyl)benzene
CID 115050167
4-(difluoromethyl)-2-(1-isocyanatocyclopropyl)phenol
CID 117322713
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene
CID 117485360
7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine
CID 117482111
1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene
CID 117408896
1-(1-isocyanatocyclopropyl)-2,5-dimethoxy-3-(trifluoromethyl)benzene
CID 117463302

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol?
The IUPAC name of 4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol (CID 117359078) is 4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol.
What is the SMILES notation for 4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol?
The canonical SMILES for 4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol is O=C=NC1(c2ccc(O)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol?
The InChIKey is MQWCODAKGZSVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c12-11(13,14)9-5-7(17)1-2-8(9)10(3-4-10)15-6-16/h1-2,5,17H,3-4H2.
What are the key properties of 4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol?
4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol has a molecular weight of 243.18 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol is sourced from PubChem (CID 117359078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).