3-(3-fluorophenyl)-3-isocyanato-1-methylcyclobutan-1-ol

C12H12FNO2 — CID 115032484

IUPAC3-(3-fluorophenyl)-3-isocyanato-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(N=C=O)(c2cccc(F)c2)C1
InChIInChI=1S/C12H12FNO2/c1-11(16)6-12(7-11,14-8-15)9-3-2-4-10(13)5-9/h2-5,16H,6-7H2,1H3
InChIKeyVMFGHNIKGHGMGG-UHFFFAOYSA-N
MW221.23 g/mol
LogP1.90
Rot. Bonds2

About 3-(3-fluorophenyl)-3-isocyanato-1-methylcyclobutan-1-ol

3-(3-fluorophenyl)-3-isocyanato-1-methylcyclobutan-1-ol (PubChem CID 115032484) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-3-isocyanato-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-(3-fluorophenyl)-3-isocyanato-1-methylcyclobutan-1-ol
PubChem CID115032484
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name3-(3-fluorophenyl)-3-isocyanato-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(N=C=O)(c2cccc(F)c2)C1
InChIInChI=1S/C12H12FNO2/c1-11(16)6-12(7-11,14-8-15)9-3-2-4-10(13)5-9/h2-5,16H,6-7H2,1H3
InChIKeyVMFGHNIKGHGMGG-UHFFFAOYSA-N
XLogP1.90
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.90
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

(2R,4R)-4-amino-1,1,1,5-tetrafluoro-4-(2-fluorophenyl)-2-methylpentan-2-ol
CID 90303142
(2S,4S)-4-amino-1,1,1,5-tetrafluoro-4-(2-fluorophenyl)-2-methylpentan-2-ol
CID 90308154
(2S,4S)-4-amino-1,1,1-trifluoro-4-(2-fluorophenyl)-2-methylpentan-2-ol
CID 118440881
4-Amino-1,1,1,5,5-pentafluoro-4-(2-fluorophenyl)-2-methylpentan-2-ol
CID 123681393
4-Amino-1,1,1-trifluoro-4-(2-fluorophenyl)-2-methylpentan-2-ol
CID 123953903
1-Fluoro-3-(1-isocyano-3,3-dimethoxycyclobutyl)benzene
CID 145766247
1-Fluoro-4-(1-isocyanatocyclobutyl)benzene
CID 72213770
1-Fluoro-3-(1-isocyanatocyclobutyl)benzene
CID 72213774
4-(2-Fluorophenyl)-4-isocyanatooxane
CID 82079965
4-(4-Fluorophenyl)-4-isocyanatooxane
CID 82079966
1-Fluoro-2-(1-isocyanatocyclobutyl)benzene
CID 83412515
3-Amino-3-(2-fluorophenyl)-1-methylcyclobutan-1-ol
CID 115020243

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-3-isocyanato-1-methylcyclobutan-1-ol?
The IUPAC name of 3-(3-fluorophenyl)-3-isocyanato-1-methylcyclobutan-1-ol (CID 115032484) is 3-(3-fluorophenyl)-3-isocyanato-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-(3-fluorophenyl)-3-isocyanato-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-(3-fluorophenyl)-3-isocyanato-1-methylcyclobutan-1-ol is CC1(O)CC(N=C=O)(c2cccc(F)c2)C1.
What is the InChIKey of 3-(3-fluorophenyl)-3-isocyanato-1-methylcyclobutan-1-ol?
The InChIKey is VMFGHNIKGHGMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-11(16)6-12(7-11,14-8-15)9-3-2-4-10(13)5-9/h2-5,16H,6-7H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-3-isocyanato-1-methylcyclobutan-1-ol?
3-(3-fluorophenyl)-3-isocyanato-1-methylcyclobutan-1-ol has a molecular weight of 221.23 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-3-isocyanato-1-methylcyclobutan-1-ol is sourced from PubChem (CID 115032484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).