(4R)-4-(4-cyclopropylbuta-1,3-diynyl)-5,6-difluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

C16H8F5NO2 — CID 53472661

IUPAC(4R)-4-(4-cyclopropylbuta-1,3-diynyl)-5,6-difluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESO=C1Nc2ccc(F)c(F)c2[C@](C#CC#CC2CC2)(C(F)(F)F)O1
InChIInChI=1S/C16H8F5NO2/c17-10-6-7-11-12(13(10)18)15(16(19,20)21,24-14(23)22-11)8-2-1-3-9-4-5-9/h6-7,9H,4-5H2,(H,22,23)/t15-/m1/s1
InChIKeyRMXSVPOPWJWHRU-OAHLLOKOSA-N
MW341.24 g/mol
LogP3.70
Rot. Bonds

About (4R)-4-(4-cyclopropylbuta-1,3-diynyl)-5,6-difluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

(4R)-4-(4-cyclopropylbuta-1,3-diynyl)-5,6-difluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (PubChem CID 53472661) has the molecular formula C16H8F5NO2 and a molecular weight of 341.24 g/mol. Its IUPAC name is (4R)-4-(4-cyclopropylbuta-1,3-diynyl)-5,6-difluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name(4R)-4-(4-cyclopropylbuta-1,3-diynyl)-5,6-difluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
PubChem CID53472661
Molecular FormulaC16H8F5NO2
Molecular Weight341.24 g/mol
Exact Mass341.05
IUPAC Name(4R)-4-(4-cyclopropylbuta-1,3-diynyl)-5,6-difluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESO=C1Nc2ccc(F)c(F)c2[C@](C#CC#CC2CC2)(C(F)(F)F)O1
InChIInChI=1S/C16H8F5NO2/c17-10-6-7-11-12(13(10)18)15(16(19,20)21,24-14(23)22-11)8-2-1-3-9-4-5-9/h6-7,9H,4-5H2,(H,22,23)/t15-/m1/s1
InChIKeyRMXSVPOPWJWHRU-OAHLLOKOSA-N
XLogP3.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 53.70
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

5-(2-cyclopropylethynyl)-6,7-difluoro-5-(trifluoromethyl)-3,4-dihydro-1H-1,4-benzodiazepin-2-one
CID 12969558
(E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 175206874
(4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 76966651
(4S)-4-but-1-ynyl-5-fluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 15516907
(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine
CID 167538689
4-[(S)-amino(fluoro)methyl]-6-chloro-4-(2-cyclopropylethynyl)-1H-3,1-benzoxazin-2-one
CID 143212091
7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 18387398
6-chloro-4-(2-cyclopropylethynyl)-1-methyl-4-(trifluoromethyl)-3,1-benzoxazin-2-one
CID 72646780
(4S)-6-chloro-4-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 76969391
sodium (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-3,1-benzoxazin-1-id-2-one
CID 51039619
(3R,5R)-5-(2-cyclopropylethynyl)-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 101111669
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 67131259

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-cyclopropylbuta-1,3-diynyl)-5,6-difluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The IUPAC name of (4R)-4-(4-cyclopropylbuta-1,3-diynyl)-5,6-difluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (CID 53472661) is (4R)-4-(4-cyclopropylbuta-1,3-diynyl)-5,6-difluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for (4R)-4-(4-cyclopropylbuta-1,3-diynyl)-5,6-difluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The canonical SMILES for (4R)-4-(4-cyclopropylbuta-1,3-diynyl)-5,6-difluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is O=C1Nc2ccc(F)c(F)c2[C@](C#CC#CC2CC2)(C(F)(F)F)O1.
What is the InChIKey of (4R)-4-(4-cyclopropylbuta-1,3-diynyl)-5,6-difluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The InChIKey is RMXSVPOPWJWHRU-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H8F5NO2/c17-10-6-7-11-12(13(10)18)15(16(19,20)21,24-14(23)22-11)8-2-1-3-9-4-5-9/h6-7,9H,4-5H2,(H,22,23)/t15-/m1/s1.
What are the key properties of (4R)-4-(4-cyclopropylbuta-1,3-diynyl)-5,6-difluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
(4R)-4-(4-cyclopropylbuta-1,3-diynyl)-5,6-difluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one has a molecular weight of 341.24 g/mol, XLogP of 3.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-cyclopropylbuta-1,3-diynyl)-5,6-difluoro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 53472661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).