(4S)-6-chloro-4-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

C14H9ClF3NO2 — CID 76969391

IUPAC(4S)-6-chloro-4-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESC=C(C)C#C[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C14H9ClF3NO2/c1-8(2)5-6-13(14(16,17)18)10-7-9(15)3-4-11(10)19-12(20)21-13/h3-4,7H,1H2,2H3,(H,19,20)/t13-/m0/s1
InChIKeyWHGASYVCIFMRON-ZDUSSCGKSA-N
MW315.68 g/mol
LogP4.24
Rot. Bonds

About (4S)-6-chloro-4-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

(4S)-6-chloro-4-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (PubChem CID 76969391) has the molecular formula C14H9ClF3NO2 and a molecular weight of 315.68 g/mol. Its IUPAC name is (4S)-6-chloro-4-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name(4S)-6-chloro-4-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
PubChem CID76969391
Molecular FormulaC14H9ClF3NO2
Molecular Weight315.68 g/mol
Exact Mass315.03
IUPAC Name(4S)-6-chloro-4-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESC=C(C)C#C[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C14H9ClF3NO2/c1-8(2)5-6-13(14(16,17)18)10-7-9(15)3-4-11(10)19-12(20)21-13/h3-4,7H,1H2,2H3,(H,19,20)/t13-/m0/s1
InChIKeyWHGASYVCIFMRON-ZDUSSCGKSA-N
XLogP4.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.68
LogP ≤ 54.24
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-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The IUPAC name of (4S)-6-chloro-4-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (CID 76969391) is (4S)-6-chloro-4-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for (4S)-6-chloro-4-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The canonical SMILES for (4S)-6-chloro-4-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is C=C(C)C#C[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (4S)-6-chloro-4-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The InChIKey is WHGASYVCIFMRON-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H9ClF3NO2/c1-8(2)5-6-13(14(16,17)18)10-7-9(15)3-4-11(10)19-12(20)21-13/h3-4,7H,1H2,2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (4S)-6-chloro-4-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
(4S)-6-chloro-4-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one has a molecular weight of 315.68 g/mol, XLogP of 4.24, 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-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 76969391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).