3-isocyanato-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-ol

C12H10F3NO2 — CID 115047994

IUPAC3-isocyanato-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-ol
SMILESO=C=NC1(c2ccc(C(F)(F)F)cc2)CC(O)C1
InChIInChI=1S/C12H10F3NO2/c13-12(14,15)9-3-1-8(2-4-9)11(16-7-17)5-10(18)6-11/h1-4,10,18H,5-6H2
InChIKeyBAKWTHDYKRDIIC-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.39
Rot. Bonds2

About 3-isocyanato-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-ol

3-isocyanato-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-ol (PubChem CID 115047994) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is 3-isocyanato-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-isocyanato-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-ol
PubChem CID115047994
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Name3-isocyanato-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-ol
SMILESO=C=NC1(c2ccc(C(F)(F)F)cc2)CC(O)C1
InChIInChI=1S/C12H10F3NO2/c13-12(14,15)9-3-1-8(2-4-9)11(16-7-17)5-10(18)6-11/h1-4,10,18H,5-6H2
InChIKeyBAKWTHDYKRDIIC-UHFFFAOYSA-N
XLogP2.39
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.39
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

3-Amino-3-(4-fluorophenyl)cyclobutan-1-OL
CID 84618111
(2S,4S)-4-amino-4-(2,3-difluorophenyl)-1,1,1,5-tetrafluoropentan-2-ol
CID 86732224
3-Amino-3-(3-fluorophenyl)cyclobutan-1-ol
CID 89008903
(2S,4S)-4-amino-1,1,1,5-tetrafluoro-4-(2-fluorophenyl)pentan-2-ol
CID 89715097
(2R,4S)-4-amino-1,1,1,5,5-pentafluoro-4-(2-fluorophenyl)pentan-2-ol
CID 89717888
(2S,4S)-4-amino-1,1,1,5,5-pentafluoro-4-(2-fluorophenyl)pentan-2-ol
CID 89723053
(2S,4S)-4-amino-1,1,1-trifluoro-4-(2-fluoro-4-methylphenyl)pentan-2-ol
CID 90303129
3-Amino-3-(2-fluorophenyl)cyclobutan-1-ol
CID 115015872
4-Amino-1,1,1,5-tetrafluoro-4-(2-fluorophenyl)pentan-2-ol
CID 123371563
4-Amino-1,1,1,5,5-pentafluoro-4-(2-fluorophenyl)pentan-2-ol
CID 123846536
3-Amino-3-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 65239510
(4S)-4-amino-5,5,5-trifluoro-4-phenylpentan-2-ol
CID 101850960

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-ol?
The IUPAC name of 3-isocyanato-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-ol (CID 115047994) is 3-isocyanato-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-ol.
What is the SMILES notation for 3-isocyanato-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-ol?
The canonical SMILES for 3-isocyanato-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-ol is O=C=NC1(c2ccc(C(F)(F)F)cc2)CC(O)C1.
What is the InChIKey of 3-isocyanato-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-ol?
The InChIKey is BAKWTHDYKRDIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c13-12(14,15)9-3-1-8(2-4-9)11(16-7-17)5-10(18)6-11/h1-4,10,18H,5-6H2.
What are the key properties of 3-isocyanato-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-ol?
3-isocyanato-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-ol has a molecular weight of 257.21 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-ol is sourced from PubChem (CID 115047994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).