4-[6-chloro-4-(1-hydroxyethyl)-3-pyridinyl]-3-fluoro-N,N-dimethylbenzamide

C16H16ClFN2O2 — CID 142612040

IUPAC4-[6-chloro-4-(1-hydroxyethyl)-3-pyridinyl]-3-fluoro-N,N-dimethylbenzamide
SMILESCC(O)c1cc(Cl)ncc1-c1ccc(C(=O)N(C)C)cc1F
InChIInChI=1S/C16H16ClFN2O2/c1-9(21)12-7-15(17)19-8-13(12)11-5-4-10(6-14(11)18)16(22)20(2)3/h4-9,21H,1-3H3
InChIKeyRUNUKUGXCSTQDY-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.30
Rot. Bonds3

About 4-[6-chloro-4-(1-hydroxyethyl)-3-pyridinyl]-3-fluoro-N,N-dimethylbenzamide

4-[6-chloro-4-(1-hydroxyethyl)-3-pyridinyl]-3-fluoro-N,N-dimethylbenzamide (PubChem CID 142612040) has the molecular formula C16H16ClFN2O2 and a molecular weight of 322.77 g/mol. Its IUPAC name is 4-[6-chloro-4-(1-hydroxyethyl)-3-pyridinyl]-3-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[6-chloro-4-(1-hydroxyethyl)-3-pyridinyl]-3-fluoro-N,N-dimethylbenzamide
PubChem CID142612040
Molecular FormulaC16H16ClFN2O2
Molecular Weight322.77 g/mol
Exact Mass322.09
IUPAC Name4-[6-chloro-4-(1-hydroxyethyl)-3-pyridinyl]-3-fluoro-N,N-dimethylbenzamide
SMILESCC(O)c1cc(Cl)ncc1-c1ccc(C(=O)N(C)C)cc1F
InChIInChI=1S/C16H16ClFN2O2/c1-9(21)12-7-15(17)19-8-13(12)11-5-4-10(6-14(11)18)16(22)20(2)3/h4-9,21H,1-3H3
InChIKeyRUNUKUGXCSTQDY-UHFFFAOYSA-N
XLogP3.30
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(1-hydroxyethyl)-3-pyridinyl]-3-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 4-[6-chloro-4-(1-hydroxyethyl)-3-pyridinyl]-3-fluoro-N,N-dimethylbenzamide (CID 142612040) is 4-[6-chloro-4-(1-hydroxyethyl)-3-pyridinyl]-3-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[6-chloro-4-(1-hydroxyethyl)-3-pyridinyl]-3-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[6-chloro-4-(1-hydroxyethyl)-3-pyridinyl]-3-fluoro-N,N-dimethylbenzamide is CC(O)c1cc(Cl)ncc1-c1ccc(C(=O)N(C)C)cc1F.
What is the InChIKey of 4-[6-chloro-4-(1-hydroxyethyl)-3-pyridinyl]-3-fluoro-N,N-dimethylbenzamide?
The InChIKey is RUNUKUGXCSTQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O2/c1-9(21)12-7-15(17)19-8-13(12)11-5-4-10(6-14(11)18)16(22)20(2)3/h4-9,21H,1-3H3.
What are the key properties of 4-[6-chloro-4-(1-hydroxyethyl)-3-pyridinyl]-3-fluoro-N,N-dimethylbenzamide?
4-[6-chloro-4-(1-hydroxyethyl)-3-pyridinyl]-3-fluoro-N,N-dimethylbenzamide has a molecular weight of 322.77 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-4-(1-hydroxyethyl)-3-pyridinyl]-3-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 142612040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).