N-but-2-ynyl-1-fluorocyclobutane-1-carboxamide

C9H12FNO — CID 130627858

IUPACN-but-2-ynyl-1-fluorocyclobutane-1-carboxamide
SMILESCC#CCNC(=O)C1(F)CCC1
InChIInChI=1S/C9H12FNO/c1-2-3-7-11-8(12)9(10)5-4-6-9/h4-7H2,1H3,(H,11,12)
InChIKeyHHJTVGHBHGKFIE-UHFFFAOYSA-N
MW169.20 g/mol
LogP1.02
Rot. Bonds2

About N-but-2-ynyl-1-fluorocyclobutane-1-carboxamide

N-but-2-ynyl-1-fluorocyclobutane-1-carboxamide (PubChem CID 130627858) has the molecular formula C9H12FNO and a molecular weight of 169.20 g/mol. Its IUPAC name is N-but-2-ynyl-1-fluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-but-2-ynyl-1-fluorocyclobutane-1-carboxamide
PubChem CID130627858
Molecular FormulaC9H12FNO
Molecular Weight169.20 g/mol
Exact Mass169.09
IUPAC NameN-but-2-ynyl-1-fluorocyclobutane-1-carboxamide
SMILESCC#CCNC(=O)C1(F)CCC1
InChIInChI=1S/C9H12FNO/c1-2-3-7-11-8(12)9(10)5-4-6-9/h4-7H2,1H3,(H,11,12)
InChIKeyHHJTVGHBHGKFIE-UHFFFAOYSA-N
XLogP1.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 51.02
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 N-but-2-ynyl-1-fluorocyclobutane-1-carboxamide?
The IUPAC name of N-but-2-ynyl-1-fluorocyclobutane-1-carboxamide (CID 130627858) is N-but-2-ynyl-1-fluorocyclobutane-1-carboxamide.
What is the SMILES notation for N-but-2-ynyl-1-fluorocyclobutane-1-carboxamide?
The canonical SMILES for N-but-2-ynyl-1-fluorocyclobutane-1-carboxamide is CC#CCNC(=O)C1(F)CCC1.
What is the InChIKey of N-but-2-ynyl-1-fluorocyclobutane-1-carboxamide?
The InChIKey is HHJTVGHBHGKFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO/c1-2-3-7-11-8(12)9(10)5-4-6-9/h4-7H2,1H3,(H,11,12).
What are the key properties of N-but-2-ynyl-1-fluorocyclobutane-1-carboxamide?
N-but-2-ynyl-1-fluorocyclobutane-1-carboxamide has a molecular weight of 169.20 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-1-fluorocyclobutane-1-carboxamide is sourced from PubChem (CID 130627858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).