(2-benzyl-1-ethynyl-3,3-difluorocyclobutyl) carbamate

C14H13F2NO2 — CID 175365276

IUPAC(2-benzyl-1-ethynyl-3,3-difluorocyclobutyl) carbamate
SMILESC#CC1(OC(N)=O)CC(F)(F)C1Cc1ccccc1
InChIInChI=1S/C14H13F2NO2/c1-2-13(19-12(17)18)9-14(15,16)11(13)8-10-6-4-3-5-7-10/h1,3-7,11H,8-9H2,(H2,17,18)
InChIKeySYFZDSNACDPMOJ-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.35
Rot. Bonds3

About (2-benzyl-1-ethynyl-3,3-difluorocyclobutyl) carbamate

(2-benzyl-1-ethynyl-3,3-difluorocyclobutyl) carbamate (PubChem CID 175365276) has the molecular formula C14H13F2NO2 and a molecular weight of 265.26 g/mol. Its IUPAC name is (2-benzyl-1-ethynyl-3,3-difluorocyclobutyl) carbamate.

Molecular Properties

Compound Name(2-benzyl-1-ethynyl-3,3-difluorocyclobutyl) carbamate
PubChem CID175365276
Molecular FormulaC14H13F2NO2
Molecular Weight265.26 g/mol
Exact Mass265.09
IUPAC Name(2-benzyl-1-ethynyl-3,3-difluorocyclobutyl) carbamate
SMILESC#CC1(OC(N)=O)CC(F)(F)C1Cc1ccccc1
InChIInChI=1S/C14H13F2NO2/c1-2-13(19-12(17)18)9-14(15,16)11(13)8-10-6-4-3-5-7-10/h1,3-7,11H,8-9H2,(H2,17,18)
InChIKeySYFZDSNACDPMOJ-UHFFFAOYSA-N
XLogP2.35
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-benzyl-1-ethynyl-3,3-difluorocyclobutyl) carbamate?
The IUPAC name of (2-benzyl-1-ethynyl-3,3-difluorocyclobutyl) carbamate (CID 175365276) is (2-benzyl-1-ethynyl-3,3-difluorocyclobutyl) carbamate.
What is the SMILES notation for (2-benzyl-1-ethynyl-3,3-difluorocyclobutyl) carbamate?
The canonical SMILES for (2-benzyl-1-ethynyl-3,3-difluorocyclobutyl) carbamate is C#CC1(OC(N)=O)CC(F)(F)C1Cc1ccccc1.
What is the InChIKey of (2-benzyl-1-ethynyl-3,3-difluorocyclobutyl) carbamate?
The InChIKey is SYFZDSNACDPMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2/c1-2-13(19-12(17)18)9-14(15,16)11(13)8-10-6-4-3-5-7-10/h1,3-7,11H,8-9H2,(H2,17,18).
What are the key properties of (2-benzyl-1-ethynyl-3,3-difluorocyclobutyl) carbamate?
(2-benzyl-1-ethynyl-3,3-difluorocyclobutyl) carbamate has a molecular weight of 265.26 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-1-ethynyl-3,3-difluorocyclobutyl) carbamate is sourced from PubChem (CID 175365276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).