3-[(2,4-difluorophenyl)methyl]-3-isocyanocyclobutan-1-ol

C12H11F2NO — CID 176776841

IUPAC3-[(2,4-difluorophenyl)methyl]-3-isocyanocyclobutan-1-ol
SMILES[C-]#[N+]C1(Cc2ccc(F)cc2F)CC(O)C1
InChIInChI=1S/C12H11F2NO/c1-15-12(6-10(16)7-12)5-8-2-3-9(13)4-11(8)14/h2-4,10,16H,5-7H2
InChIKeyHCTIBYPJEPDXHZ-UHFFFAOYSA-N
MW223.22 g/mol
LogP2.32
Rot. Bonds2

About 3-[(2,4-difluorophenyl)methyl]-3-isocyanocyclobutan-1-ol

3-[(2,4-difluorophenyl)methyl]-3-isocyanocyclobutan-1-ol (PubChem CID 176776841) has the molecular formula C12H11F2NO and a molecular weight of 223.22 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl]-3-isocyanocyclobutan-1-ol.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl]-3-isocyanocyclobutan-1-ol
PubChem CID176776841
Molecular FormulaC12H11F2NO
Molecular Weight223.22 g/mol
Exact Mass223.08
IUPAC Name3-[(2,4-difluorophenyl)methyl]-3-isocyanocyclobutan-1-ol
SMILES[C-]#[N+]C1(Cc2ccc(F)cc2F)CC(O)C1
InChIInChI=1S/C12H11F2NO/c1-15-12(6-10(16)7-12)5-8-2-3-9(13)4-11(8)14/h2-4,10,16H,5-7H2
InChIKeyHCTIBYPJEPDXHZ-UHFFFAOYSA-N
XLogP2.32
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-Amino-2-benzyl-1,1,1-trifluoropentan-3-ol
CID 68863502
4-Amino-4-benzyl-5,5,5-trifluoropentan-2-ol
CID 68863508
(2R,3S)-3-amino-2,4-difluoro-3-(2-fluorophenyl)butan-1-ol
CID 70815303
(2S,3S)-3-amino-2,4-difluoro-3-(2-fluorophenyl)butan-1-ol
CID 70815310
3-Amino-2,4-difluoro-3-(2-fluorophenyl)butan-1-ol
CID 77928041
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
3-Amino-3-phenylcyclobutan-1-ol
CID 102537928

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methyl]-3-isocyanocyclobutan-1-ol?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl]-3-isocyanocyclobutan-1-ol (CID 176776841) is 3-[(2,4-difluorophenyl)methyl]-3-isocyanocyclobutan-1-ol.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl]-3-isocyanocyclobutan-1-ol?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl]-3-isocyanocyclobutan-1-ol is [C-]#[N+]C1(Cc2ccc(F)cc2F)CC(O)C1.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl]-3-isocyanocyclobutan-1-ol?
The InChIKey is HCTIBYPJEPDXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO/c1-15-12(6-10(16)7-12)5-8-2-3-9(13)4-11(8)14/h2-4,10,16H,5-7H2.
What are the key properties of 3-[(2,4-difluorophenyl)methyl]-3-isocyanocyclobutan-1-ol?
3-[(2,4-difluorophenyl)methyl]-3-isocyanocyclobutan-1-ol has a molecular weight of 223.22 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl]-3-isocyanocyclobutan-1-ol is sourced from PubChem (CID 176776841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).