(4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

C14H11ClF3NO2 — CID 71587736

IUPAC(4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESO=C1Nc2ccc(Cl)cc2[C@@](/C=C/C2CC2)(C(F)(F)F)O1
InChIInChI=1S/C14H11ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H,19,20)/b6-5+/t13-/m0/s1
InChIKeyTWWHVRKXRMMRPN-GFUIURDCSA-N
MW317.69 g/mol
LogP4.63
Rot. Bonds2

About (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

(4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (PubChem CID 71587736) has the molecular formula C14H11ClF3NO2 and a molecular weight of 317.69 g/mol. Its IUPAC name is (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name(4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
PubChem CID71587736
Molecular FormulaC14H11ClF3NO2
Molecular Weight317.69 g/mol
Exact Mass317.04
IUPAC Name(4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESO=C1Nc2ccc(Cl)cc2[C@@](/C=C/C2CC2)(C(F)(F)F)O1
InChIInChI=1S/C14H11ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H,19,20)/b6-5+/t13-/m0/s1
InChIKeyTWWHVRKXRMMRPN-GFUIURDCSA-N
XLogP4.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The IUPAC name of (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (CID 71587736) is (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The canonical SMILES for (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is O=C1Nc2ccc(Cl)cc2[C@@](/C=C/C2CC2)(C(F)(F)F)O1.
What is the InChIKey of (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The InChIKey is TWWHVRKXRMMRPN-GFUIURDCSA-N. The full InChI is InChI=1S/C14H11ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H,19,20)/b6-5+/t13-/m0/s1.
What are the key properties of (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
(4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one has a molecular weight of 317.69 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 71587736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).