3-fluoro-N-(1-hydroxycyclohexyl)-N-methyl-4-prop-2-ynoxybenzamide

C17H20FNO3 — CID 87698555

IUPAC3-fluoro-N-(1-hydroxycyclohexyl)-N-methyl-4-prop-2-ynoxybenzamide
SMILESC#CCOc1ccc(C(=O)N(C)C2(O)CCCCC2)cc1F
InChIInChI=1S/C17H20FNO3/c1-3-11-22-15-8-7-13(12-14(15)18)16(20)19(2)17(21)9-5-4-6-10-17/h1,7-8,12,21H,4-6,9-11H2,2H3
InChIKeySDQSKAMHANLLQL-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.56
Rot. Bonds4

About 3-fluoro-N-(1-hydroxycyclohexyl)-N-methyl-4-prop-2-ynoxybenzamide

3-fluoro-N-(1-hydroxycyclohexyl)-N-methyl-4-prop-2-ynoxybenzamide (PubChem CID 87698555) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is 3-fluoro-N-(1-hydroxycyclohexyl)-N-methyl-4-prop-2-ynoxybenzamide.

Molecular Properties

Compound Name3-fluoro-N-(1-hydroxycyclohexyl)-N-methyl-4-prop-2-ynoxybenzamide
PubChem CID87698555
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Name3-fluoro-N-(1-hydroxycyclohexyl)-N-methyl-4-prop-2-ynoxybenzamide
SMILESC#CCOc1ccc(C(=O)N(C)C2(O)CCCCC2)cc1F
InChIInChI=1S/C17H20FNO3/c1-3-11-22-15-8-7-13(12-14(15)18)16(20)19(2)17(21)9-5-4-6-10-17/h1,7-8,12,21H,4-6,9-11H2,2H3
InChIKeySDQSKAMHANLLQL-UHFFFAOYSA-N
XLogP2.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(1-hydroxycyclohexyl)-N-methyl-4-prop-2-ynoxybenzamide?
The IUPAC name of 3-fluoro-N-(1-hydroxycyclohexyl)-N-methyl-4-prop-2-ynoxybenzamide (CID 87698555) is 3-fluoro-N-(1-hydroxycyclohexyl)-N-methyl-4-prop-2-ynoxybenzamide.
What is the SMILES notation for 3-fluoro-N-(1-hydroxycyclohexyl)-N-methyl-4-prop-2-ynoxybenzamide?
The canonical SMILES for 3-fluoro-N-(1-hydroxycyclohexyl)-N-methyl-4-prop-2-ynoxybenzamide is C#CCOc1ccc(C(=O)N(C)C2(O)CCCCC2)cc1F.
What is the InChIKey of 3-fluoro-N-(1-hydroxycyclohexyl)-N-methyl-4-prop-2-ynoxybenzamide?
The InChIKey is SDQSKAMHANLLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO3/c1-3-11-22-15-8-7-13(12-14(15)18)16(20)19(2)17(21)9-5-4-6-10-17/h1,7-8,12,21H,4-6,9-11H2,2H3.
What are the key properties of 3-fluoro-N-(1-hydroxycyclohexyl)-N-methyl-4-prop-2-ynoxybenzamide?
3-fluoro-N-(1-hydroxycyclohexyl)-N-methyl-4-prop-2-ynoxybenzamide has a molecular weight of 305.35 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(1-hydroxycyclohexyl)-N-methyl-4-prop-2-ynoxybenzamide is sourced from PubChem (CID 87698555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).