N-(1-but-2-ynyl-4,4-difluorocyclohexyl)pent-3-ynamide

C15H19F2NO — CID 140946951

IUPACN-(1-but-2-ynyl-4,4-difluorocyclohexyl)pent-3-ynamide
SMILESCC#CCC(=O)NC1(CC#CC)CCC(F)(F)CC1
InChIInChI=1S/C15H19F2NO/c1-3-5-7-13(19)18-14(8-6-4-2)9-11-15(16,17)12-10-14/h7-12H2,1-2H3,(H,18,19)
InChIKeyJJKSVSAEODCBGK-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.88
Rot. Bonds3

About N-(1-but-2-ynyl-4,4-difluorocyclohexyl)pent-3-ynamide

N-(1-but-2-ynyl-4,4-difluorocyclohexyl)pent-3-ynamide (PubChem CID 140946951) has the molecular formula C15H19F2NO and a molecular weight of 267.32 g/mol. Its IUPAC name is N-(1-but-2-ynyl-4,4-difluorocyclohexyl)pent-3-ynamide.

Molecular Properties

Compound NameN-(1-but-2-ynyl-4,4-difluorocyclohexyl)pent-3-ynamide
PubChem CID140946951
Molecular FormulaC15H19F2NO
Molecular Weight267.32 g/mol
Exact Mass267.14
IUPAC NameN-(1-but-2-ynyl-4,4-difluorocyclohexyl)pent-3-ynamide
SMILESCC#CCC(=O)NC1(CC#CC)CCC(F)(F)CC1
InChIInChI=1S/C15H19F2NO/c1-3-5-7-13(19)18-14(8-6-4-2)9-11-15(16,17)12-10-14/h7-12H2,1-2H3,(H,18,19)
InChIKeyJJKSVSAEODCBGK-UHFFFAOYSA-N
XLogP2.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.88
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-(1-but-2-ynyl-4,4-difluorocyclohexyl)pent-3-ynamide?
The IUPAC name of N-(1-but-2-ynyl-4,4-difluorocyclohexyl)pent-3-ynamide (CID 140946951) is N-(1-but-2-ynyl-4,4-difluorocyclohexyl)pent-3-ynamide.
What is the SMILES notation for N-(1-but-2-ynyl-4,4-difluorocyclohexyl)pent-3-ynamide?
The canonical SMILES for N-(1-but-2-ynyl-4,4-difluorocyclohexyl)pent-3-ynamide is CC#CCC(=O)NC1(CC#CC)CCC(F)(F)CC1.
What is the InChIKey of N-(1-but-2-ynyl-4,4-difluorocyclohexyl)pent-3-ynamide?
The InChIKey is JJKSVSAEODCBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO/c1-3-5-7-13(19)18-14(8-6-4-2)9-11-15(16,17)12-10-14/h7-12H2,1-2H3,(H,18,19).
What are the key properties of N-(1-but-2-ynyl-4,4-difluorocyclohexyl)pent-3-ynamide?
N-(1-but-2-ynyl-4,4-difluorocyclohexyl)pent-3-ynamide has a molecular weight of 267.32 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-but-2-ynyl-4,4-difluorocyclohexyl)pent-3-ynamide is sourced from PubChem (CID 140946951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).