N-[1-(3,3-dimethylbut-1-ynyl)-5-fluorocyclohexa-2,4-dien-1-yl]butanamide

C16H22FNO — CID 69314047

IUPACN-[1-(3,3-dimethylbut-1-ynyl)-5-fluorocyclohexa-2,4-dien-1-yl]butanamide
SMILESCCCC(=O)NC1(C#CC(C)(C)C)C=CC=C(F)C1
InChIInChI=1S/C16H22FNO/c1-5-7-14(19)18-16(11-10-15(2,3)4)9-6-8-13(17)12-16/h6,8-9H,5,7,12H2,1-4H3,(H,18,19)
InChIKeyVWUDRSYVOGCYGC-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.50
Rot. Bonds3

About N-[1-(3,3-dimethylbut-1-ynyl)-5-fluorocyclohexa-2,4-dien-1-yl]butanamide

N-[1-(3,3-dimethylbut-1-ynyl)-5-fluorocyclohexa-2,4-dien-1-yl]butanamide (PubChem CID 69314047) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is N-[1-(3,3-dimethylbut-1-ynyl)-5-fluorocyclohexa-2,4-dien-1-yl]butanamide.

Molecular Properties

Compound NameN-[1-(3,3-dimethylbut-1-ynyl)-5-fluorocyclohexa-2,4-dien-1-yl]butanamide
PubChem CID69314047
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC NameN-[1-(3,3-dimethylbut-1-ynyl)-5-fluorocyclohexa-2,4-dien-1-yl]butanamide
SMILESCCCC(=O)NC1(C#CC(C)(C)C)C=CC=C(F)C1
InChIInChI=1S/C16H22FNO/c1-5-7-14(19)18-16(11-10-15(2,3)4)9-6-8-13(17)12-16/h6,8-9H,5,7,12H2,1-4H3,(H,18,19)
InChIKeyVWUDRSYVOGCYGC-UHFFFAOYSA-N
XLogP3.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.50
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-(3,3-dimethylbut-1-ynyl)-5-fluorocyclohexa-2,4-dien-1-yl]butanamide?
The IUPAC name of N-[1-(3,3-dimethylbut-1-ynyl)-5-fluorocyclohexa-2,4-dien-1-yl]butanamide (CID 69314047) is N-[1-(3,3-dimethylbut-1-ynyl)-5-fluorocyclohexa-2,4-dien-1-yl]butanamide.
What is the SMILES notation for N-[1-(3,3-dimethylbut-1-ynyl)-5-fluorocyclohexa-2,4-dien-1-yl]butanamide?
The canonical SMILES for N-[1-(3,3-dimethylbut-1-ynyl)-5-fluorocyclohexa-2,4-dien-1-yl]butanamide is CCCC(=O)NC1(C#CC(C)(C)C)C=CC=C(F)C1.
What is the InChIKey of N-[1-(3,3-dimethylbut-1-ynyl)-5-fluorocyclohexa-2,4-dien-1-yl]butanamide?
The InChIKey is VWUDRSYVOGCYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO/c1-5-7-14(19)18-16(11-10-15(2,3)4)9-6-8-13(17)12-16/h6,8-9H,5,7,12H2,1-4H3,(H,18,19).
What are the key properties of N-[1-(3,3-dimethylbut-1-ynyl)-5-fluorocyclohexa-2,4-dien-1-yl]butanamide?
N-[1-(3,3-dimethylbut-1-ynyl)-5-fluorocyclohexa-2,4-dien-1-yl]butanamide has a molecular weight of 263.36 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,3-dimethylbut-1-ynyl)-5-fluorocyclohexa-2,4-dien-1-yl]butanamide is sourced from PubChem (CID 69314047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).