(2R,4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine

C15H13ClF3NO — CID 124584023

IUPAC(2R,4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
SMILESC[C@@H]1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
InChIInChI=1S/C15H13ClF3NO/c1-9-20-13-5-4-11(16)8-12(13)14(21-9,15(17,18)19)7-6-10-2-3-10/h4-5,8-10,20H,2-3H2,1H3/t9-,14+/m1/s1
InChIKeyIMPMOBJZWFZYGR-OTYXRUKQSA-N
MW315.72 g/mol
LogP4.30
Rot. Bonds

About (2R,4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine

(2R,4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine (PubChem CID 124584023) has the molecular formula C15H13ClF3NO and a molecular weight of 315.72 g/mol. Its IUPAC name is (2R,4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine.

Molecular Properties

Compound Name(2R,4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
PubChem CID124584023
Molecular FormulaC15H13ClF3NO
Molecular Weight315.72 g/mol
Exact Mass315.06
IUPAC Name(2R,4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
SMILESC[C@@H]1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
InChIInChI=1S/C15H13ClF3NO/c1-9-20-13-5-4-11(16)8-12(13)14(21-9,15(17,18)19)7-6-10-2-3-10/h4-5,8-10,20H,2-3H2,1H3/t9-,14+/m1/s1
InChIKeyIMPMOBJZWFZYGR-OTYXRUKQSA-N
XLogP4.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.72
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R,4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine?
The IUPAC name of (2R,4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine (CID 124584023) is (2R,4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine.
What is the SMILES notation for (2R,4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine?
The canonical SMILES for (2R,4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine is C[C@@H]1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1.
What is the InChIKey of (2R,4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine?
The InChIKey is IMPMOBJZWFZYGR-OTYXRUKQSA-N. The full InChI is InChI=1S/C15H13ClF3NO/c1-9-20-13-5-4-11(16)8-12(13)14(21-9,15(17,18)19)7-6-10-2-3-10/h4-5,8-10,20H,2-3H2,1H3/t9-,14+/m1/s1.
What are the key properties of (2R,4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine?
(2R,4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine has a molecular weight of 315.72 g/mol, XLogP of 4.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine is sourced from PubChem (CID 124584023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).