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

C14H11ClF3NO — CID 18736230

IUPAC(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
SMILESFC(F)(F)[C@@]1(C#CC2CC2)OCNc2ccc(Cl)cc21
InChIInChI=1S/C14H11ClF3NO/c15-10-3-4-12-11(7-10)13(14(16,17)18,20-8-19-12)6-5-9-1-2-9/h3-4,7,9,19H,1-2,8H2/t13-/m0/s1
InChIKeyOUPZQIHXCXYCAB-ZDUSSCGKSA-N
MW301.69 g/mol
LogP3.91
Rot. Bonds

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

(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine (PubChem CID 18736230) has the molecular formula C14H11ClF3NO and a molecular weight of 301.69 g/mol. Its IUPAC name is (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine.

Molecular Properties

Compound Name(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
PubChem CID18736230
Molecular FormulaC14H11ClF3NO
Molecular Weight301.69 g/mol
Exact Mass301.05
IUPAC Name(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
SMILESFC(F)(F)[C@@]1(C#CC2CC2)OCNc2ccc(Cl)cc21
InChIInChI=1S/C14H11ClF3NO/c15-10-3-4-12-11(7-10)13(14(16,17)18,20-8-19-12)6-5-9-1-2-9/h3-4,7,9,19H,1-2,8H2/t13-/m0/s1
InChIKeyOUPZQIHXCXYCAB-ZDUSSCGKSA-N
XLogP3.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 53.91
H-Bond Donors ≤ 51
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 (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine?
The IUPAC name of (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine (CID 18736230) is (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine.
What is the SMILES notation for (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine?
The canonical SMILES for (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine is FC(F)(F)[C@@]1(C#CC2CC2)OCNc2ccc(Cl)cc21.
What is the InChIKey of (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine?
The InChIKey is OUPZQIHXCXYCAB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H11ClF3NO/c15-10-3-4-12-11(7-10)13(14(16,17)18,20-8-19-12)6-5-9-1-2-9/h3-4,7,9,19H,1-2,8H2/t13-/m0/s1.
What are the key properties of (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine?
(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine has a molecular weight of 301.69 g/mol, XLogP of 3.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine is sourced from PubChem (CID 18736230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).