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

C15H11ClF3NO — CID 167538689

IUPAC(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine
SMILESC=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
InChIInChI=1S/C15H11ClF3NO/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,1-3H2/t14-/m0/s1
InChIKeyAWQDXIWTUHDOGP-AWEZNQCLSA-N
MW313.71 g/mol
LogP4.42
Rot. Bonds

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

(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine (PubChem CID 167538689) has the molecular formula C15H11ClF3NO and a molecular weight of 313.71 g/mol. Its IUPAC name is (4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine.

Molecular Properties

Compound Name(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine
PubChem CID167538689
Molecular FormulaC15H11ClF3NO
Molecular Weight313.71 g/mol
Exact Mass313.05
IUPAC Name(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine
SMILESC=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
InChIInChI=1S/C15H11ClF3NO/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,1-3H2/t14-/m0/s1
InChIKeyAWQDXIWTUHDOGP-AWEZNQCLSA-N
XLogP4.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.71
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 175206874
7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 18387398
sodium (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-3,1-benzoxazin-1-id-2-one
CID 51039619
2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline
CID 20829776
6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3,1-benzoxazin-2-one
CID 72646780
(4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 76966651
(2S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
CID 20610832
6-chloro-4-(2-cyclopropylethynyl)-3-methyl-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 20671905
7-chloro-5-(2-cyclopropylethynyl)-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 22013716
6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one
CID 11854333
4-[(S)-amino(fluoro)methyl]-6-chloro-4-(2-cyclopropylethynyl)-1H-3,1-benzoxazin-2-one
CID 143212091
(4S)-6-chloro-4-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 76969391

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine?
The IUPAC name of (4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine (CID 167538689) is (4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine.
What is the SMILES notation for (4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine?
The canonical SMILES for (4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine is C=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1.
What is the InChIKey of (4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine?
The InChIKey is AWQDXIWTUHDOGP-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H11ClF3NO/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,1-3H2/t14-/m0/s1.
What are the key properties of (4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine?
(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine has a molecular weight of 313.71 g/mol, XLogP of 4.42, 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)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine is sourced from PubChem (CID 167538689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).