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

C14H13ClF3NO3 — CID 127036007

IUPAC(4S)-6-chloro-4-(3-methylbut-2-enoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESCC(C)=CCO[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C14H13ClF3NO3/c1-8(2)5-6-21-13(14(16,17)18)10-7-9(15)3-4-11(10)19-12(20)22-13/h3-5,7H,6H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyLNSLBESECFQUJH-ZDUSSCGKSA-N
MW335.71 g/mol
LogP4.60
Rot. Bonds3

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

(4S)-6-chloro-4-(3-methylbut-2-enoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (PubChem CID 127036007) has the molecular formula C14H13ClF3NO3 and a molecular weight of 335.71 g/mol. Its IUPAC name is (4S)-6-chloro-4-(3-methylbut-2-enoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name(4S)-6-chloro-4-(3-methylbut-2-enoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
PubChem CID127036007
Molecular FormulaC14H13ClF3NO3
Molecular Weight335.71 g/mol
Exact Mass335.05
IUPAC Name(4S)-6-chloro-4-(3-methylbut-2-enoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESCC(C)=CCO[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C14H13ClF3NO3/c1-8(2)5-6-21-13(14(16,17)18)10-7-9(15)3-4-11(10)19-12(20)22-13/h3-5,7H,6H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyLNSLBESECFQUJH-ZDUSSCGKSA-N
XLogP4.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.71
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-7-chloro-3-cyclopropyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 70194781
(4S)-6-chloro-4-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 76969391
6-chloro-4-(2-cyclopropylethenyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 72630986
bis(6-chloro-4-methyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one);4,6-dichloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one;methane
CID 157266050
N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-4-methoxybenzamide
CID 44550158
(E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 175206874
(2,5-dioxopyrrolidin-1-yl) 3-[(4S)-6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]propanoate
CID 11281594
N-[[6-chloro-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 44550159
6-chloro-4-(2H-1,3-oxazol-3-ylmethyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 154203375
(4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 76966651
7-chloro-5-(cyclopropylmethoxy)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 22013696
(5R)-7-chloro-3-cyclopropyl-5-prop-2-enoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 70224574

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-4-(3-methylbut-2-enoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The IUPAC name of (4S)-6-chloro-4-(3-methylbut-2-enoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (CID 127036007) is (4S)-6-chloro-4-(3-methylbut-2-enoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for (4S)-6-chloro-4-(3-methylbut-2-enoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The canonical SMILES for (4S)-6-chloro-4-(3-methylbut-2-enoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is CC(C)=CCO[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (4S)-6-chloro-4-(3-methylbut-2-enoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The InChIKey is LNSLBESECFQUJH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H13ClF3NO3/c1-8(2)5-6-21-13(14(16,17)18)10-7-9(15)3-4-11(10)19-12(20)22-13/h3-5,7H,6H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (4S)-6-chloro-4-(3-methylbut-2-enoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
(4S)-6-chloro-4-(3-methylbut-2-enoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one has a molecular weight of 335.71 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-4-(3-methylbut-2-enoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 127036007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).