6-chloro-4-(3-pyrrolidin-1-ylprop-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

C16H14ClF3N2O2 — CID 18972703

IUPAC6-chloro-4-(3-pyrrolidin-1-ylprop-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(C#CCN2CCCC2)(C(F)(F)F)O1
InChIInChI=1S/C16H14ClF3N2O2/c17-11-4-5-13-12(10-11)15(16(18,19)20,24-14(23)21-13)6-3-9-22-7-1-2-8-22/h4-5,10H,1-2,7-9H2,(H,21,23)
InChIKeyMCWWUWQJNMAMKD-UHFFFAOYSA-N
MW358.75 g/mol
LogP3.76
Rot. Bonds1

About 6-chloro-4-(3-pyrrolidin-1-ylprop-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

6-chloro-4-(3-pyrrolidin-1-ylprop-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (PubChem CID 18972703) has the molecular formula C16H14ClF3N2O2 and a molecular weight of 358.75 g/mol. Its IUPAC name is 6-chloro-4-(3-pyrrolidin-1-ylprop-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-4-(3-pyrrolidin-1-ylprop-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
PubChem CID18972703
Molecular FormulaC16H14ClF3N2O2
Molecular Weight358.75 g/mol
Exact Mass358.07
IUPAC Name6-chloro-4-(3-pyrrolidin-1-ylprop-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(C#CCN2CCCC2)(C(F)(F)F)O1
InChIInChI=1S/C16H14ClF3N2O2/c17-11-4-5-13-12(10-11)15(16(18,19)20,24-14(23)21-13)6-3-9-22-7-1-2-8-22/h4-5,10H,1-2,7-9H2,(H,21,23)
InChIKeyMCWWUWQJNMAMKD-UHFFFAOYSA-N
XLogP3.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.75
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-chloro-4-(3-pyrrolidin-1-ylprop-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The IUPAC name of 6-chloro-4-(3-pyrrolidin-1-ylprop-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (CID 18972703) is 6-chloro-4-(3-pyrrolidin-1-ylprop-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-4-(3-pyrrolidin-1-ylprop-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-chloro-4-(3-pyrrolidin-1-ylprop-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is O=C1Nc2ccc(Cl)cc2C(C#CCN2CCCC2)(C(F)(F)F)O1.
What is the InChIKey of 6-chloro-4-(3-pyrrolidin-1-ylprop-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The InChIKey is MCWWUWQJNMAMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O2/c17-11-4-5-13-12(10-11)15(16(18,19)20,24-14(23)21-13)6-3-9-22-7-1-2-8-22/h4-5,10H,1-2,7-9H2,(H,21,23).
What are the key properties of 6-chloro-4-(3-pyrrolidin-1-ylprop-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
6-chloro-4-(3-pyrrolidin-1-ylprop-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one has a molecular weight of 358.75 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3-pyrrolidin-1-ylprop-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 18972703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).