3,3,3-trifluoro-N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]propanamide

C14H14F3NO2 — CID 60804767

IUPAC3,3,3-trifluoro-N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]propanamide
SMILESCc1cc(NC(=O)CC(F)(F)F)ccc1C#CCCO
InChIInChI=1S/C14H14F3NO2/c1-10-8-12(18-13(20)9-14(15,16)17)6-5-11(10)4-2-3-7-19/h5-6,8,19H,3,7,9H2,1H3,(H,18,20)
InChIKeyIIZWTOYVJHVUGV-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.62
Rot. Bonds3

About 3,3,3-trifluoro-N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]propanamide

3,3,3-trifluoro-N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]propanamide (PubChem CID 60804767) has the molecular formula C14H14F3NO2 and a molecular weight of 285.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]propanamide
PubChem CID60804767
Molecular FormulaC14H14F3NO2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Name3,3,3-trifluoro-N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]propanamide
SMILESCc1cc(NC(=O)CC(F)(F)F)ccc1C#CCCO
InChIInChI=1S/C14H14F3NO2/c1-10-8-12(18-13(20)9-14(15,16)17)6-5-11(10)4-2-3-7-19/h5-6,8,19H,3,7,9H2,1H3,(H,18,20)
InChIKeyIIZWTOYVJHVUGV-UHFFFAOYSA-N
XLogP2.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3,3,3-trifluoro-N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]propanamide (CID 60804767) is 3,3,3-trifluoro-N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]propanamide is Cc1cc(NC(=O)CC(F)(F)F)ccc1C#CCCO.
What is the InChIKey of 3,3,3-trifluoro-N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]propanamide?
The InChIKey is IIZWTOYVJHVUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-10-8-12(18-13(20)9-14(15,16)17)6-5-11(10)4-2-3-7-19/h5-6,8,19H,3,7,9H2,1H3,(H,18,20).
What are the key properties of 3,3,3-trifluoro-N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]propanamide?
3,3,3-trifluoro-N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]propanamide has a molecular weight of 285.27 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]propanamide is sourced from PubChem (CID 60804767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).