1-but-2-ynyl-3-(3,3-difluorocyclobutyl)-1-methylurea

C10H14F2N2O — CID 132970402

IUPAC1-but-2-ynyl-3-(3,3-difluorocyclobutyl)-1-methylurea
SMILESCC#CCN(C)C(=O)NC1CC(F)(F)C1
InChIInChI=1S/C10H14F2N2O/c1-3-4-5-14(2)9(15)13-8-6-10(11,12)7-8/h8H,5-7H2,1-2H3,(H,13,15)
InChIKeyCOWRBTFNHLGKLF-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.45
Rot. Bonds2

About 1-but-2-ynyl-3-(3,3-difluorocyclobutyl)-1-methylurea

1-but-2-ynyl-3-(3,3-difluorocyclobutyl)-1-methylurea (PubChem CID 132970402) has the molecular formula C10H14F2N2O and a molecular weight of 216.23 g/mol. Its IUPAC name is 1-but-2-ynyl-3-(3,3-difluorocyclobutyl)-1-methylurea.

Molecular Properties

Compound Name1-but-2-ynyl-3-(3,3-difluorocyclobutyl)-1-methylurea
PubChem CID132970402
Molecular FormulaC10H14F2N2O
Molecular Weight216.23 g/mol
Exact Mass216.11
IUPAC Name1-but-2-ynyl-3-(3,3-difluorocyclobutyl)-1-methylurea
SMILESCC#CCN(C)C(=O)NC1CC(F)(F)C1
InChIInChI=1S/C10H14F2N2O/c1-3-4-5-14(2)9(15)13-8-6-10(11,12)7-8/h8H,5-7H2,1-2H3,(H,13,15)
InChIKeyCOWRBTFNHLGKLF-UHFFFAOYSA-N
XLogP1.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-but-2-ynyl-3-(3,3-difluorocyclobutyl)-1-methylurea?
The IUPAC name of 1-but-2-ynyl-3-(3,3-difluorocyclobutyl)-1-methylurea (CID 132970402) is 1-but-2-ynyl-3-(3,3-difluorocyclobutyl)-1-methylurea.
What is the SMILES notation for 1-but-2-ynyl-3-(3,3-difluorocyclobutyl)-1-methylurea?
The canonical SMILES for 1-but-2-ynyl-3-(3,3-difluorocyclobutyl)-1-methylurea is CC#CCN(C)C(=O)NC1CC(F)(F)C1.
What is the InChIKey of 1-but-2-ynyl-3-(3,3-difluorocyclobutyl)-1-methylurea?
The InChIKey is COWRBTFNHLGKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O/c1-3-4-5-14(2)9(15)13-8-6-10(11,12)7-8/h8H,5-7H2,1-2H3,(H,13,15).
What are the key properties of 1-but-2-ynyl-3-(3,3-difluorocyclobutyl)-1-methylurea?
1-but-2-ynyl-3-(3,3-difluorocyclobutyl)-1-methylurea has a molecular weight of 216.23 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-3-(3,3-difluorocyclobutyl)-1-methylurea is sourced from PubChem (CID 132970402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).