N-(1,4,4-trifluorobut-2-enyl)cyclohexanecarboxamide

C11H16F3NO — CID 175473621

IUPACN-(1,4,4-trifluorobut-2-enyl)cyclohexanecarboxamide
SMILESO=C(NC(F)C=CC(F)F)C1CCCCC1
InChIInChI=1S/C11H16F3NO/c12-9(13)6-7-10(14)15-11(16)8-4-2-1-3-5-8/h6-10H,1-5H2,(H,15,16)
InChIKeyPEBVURWNLRDHNH-UHFFFAOYSA-N
MW235.25 g/mol
LogP2.80
Rot. Bonds4

About N-(1,4,4-trifluorobut-2-enyl)cyclohexanecarboxamide

N-(1,4,4-trifluorobut-2-enyl)cyclohexanecarboxamide (PubChem CID 175473621) has the molecular formula C11H16F3NO and a molecular weight of 235.25 g/mol. Its IUPAC name is N-(1,4,4-trifluorobut-2-enyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(1,4,4-trifluorobut-2-enyl)cyclohexanecarboxamide
PubChem CID175473621
Molecular FormulaC11H16F3NO
Molecular Weight235.25 g/mol
Exact Mass235.12
IUPAC NameN-(1,4,4-trifluorobut-2-enyl)cyclohexanecarboxamide
SMILESO=C(NC(F)C=CC(F)F)C1CCCCC1
InChIInChI=1S/C11H16F3NO/c12-9(13)6-7-10(14)15-11(16)8-4-2-1-3-5-8/h6-10H,1-5H2,(H,15,16)
InChIKeyPEBVURWNLRDHNH-UHFFFAOYSA-N
XLogP2.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,4,4-trifluorobut-2-enyl)cyclohexanecarboxamide?
The IUPAC name of N-(1,4,4-trifluorobut-2-enyl)cyclohexanecarboxamide (CID 175473621) is N-(1,4,4-trifluorobut-2-enyl)cyclohexanecarboxamide.
What is the SMILES notation for N-(1,4,4-trifluorobut-2-enyl)cyclohexanecarboxamide?
The canonical SMILES for N-(1,4,4-trifluorobut-2-enyl)cyclohexanecarboxamide is O=C(NC(F)C=CC(F)F)C1CCCCC1.
What is the InChIKey of N-(1,4,4-trifluorobut-2-enyl)cyclohexanecarboxamide?
The InChIKey is PEBVURWNLRDHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO/c12-9(13)6-7-10(14)15-11(16)8-4-2-1-3-5-8/h6-10H,1-5H2,(H,15,16).
What are the key properties of N-(1,4,4-trifluorobut-2-enyl)cyclohexanecarboxamide?
N-(1,4,4-trifluorobut-2-enyl)cyclohexanecarboxamide has a molecular weight of 235.25 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4,4-trifluorobut-2-enyl)cyclohexanecarboxamide is sourced from PubChem (CID 175473621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).