CID 89181034

C14H13BF3NO3 — CID 89181034

IUPAC—
SMILES[B]C1OC(CCOC(C)=O)=NC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13BF3NO3/c1-8(20)21-7-6-11-19-12(13(15)22-11)9-2-4-10(5-3-9)14(16,17)18/h2-5,12-13H,6-7H2,1H3
InChIKeyLPXHNWNMOXXCBK-UHFFFAOYSA-N
MW311.07 g/mol
LogP2.62
Rot. Bonds4

About CID 89181034

CID 89181034 (PubChem CID 89181034) has the molecular formula C14H13BF3NO3 and a molecular weight of 311.07 g/mol.

Molecular Properties

Compound NameCID 89181034
PubChem CID89181034
Molecular FormulaC14H13BF3NO3
Molecular Weight311.07 g/mol
Exact Mass311.09
IUPAC Name—
SMILES[B]C1OC(CCOC(C)=O)=NC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13BF3NO3/c1-8(20)21-7-6-11-19-12(13(15)22-11)9-2-4-10(5-3-9)14(16,17)18/h2-5,12-13H,6-7H2,1H3
InChIKeyLPXHNWNMOXXCBK-UHFFFAOYSA-N
XLogP2.62
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.07
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-phenyl-5-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2,3-dihydro-1,4-oxazin-6-one
CID 134858529
(4R)-4-phenyl-2-(4,4,4-trifluoro-3-methylbutyl)-4,5-dihydro-1,3-oxazole
CID 134858563
4-Phenyl-2-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
CID 154720158
(R)-3-Methyl-5-phenyl-5,6-dihydro-2H-1,4-oxazin-2-one
CID 11127054
(5S)-3-methyl-5-phenyl-5,6-dihydro-2H-1,4-oxazin-2-one
CID 57467834
4-(4-Tert-butylphenyl)-2-(1,3-difluoro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole
CID 15334503
2-[4-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]ethyl acetate
CID 71003667
2-[4-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]ethanol
CID 71003670
3-[4-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]propan-1-ol
CID 71193891
CID 89181171
CID 89181171
(4S)-2-(Trifluoromethyl)-4-phenyl-2-oxazoline
CID 102448796
(4S)-2-(Difluoromethyl)-4-phenyl-2-oxazoline
CID 102448797

Frequently Asked Questions

What is the IUPAC name of CID 89181034?
The IUPAC name of CID 89181034 (CID 89181034) is not available.
What is the SMILES notation for CID 89181034?
The canonical SMILES for CID 89181034 is [B]C1OC(CCOC(C)=O)=NC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of CID 89181034?
The InChIKey is LPXHNWNMOXXCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BF3NO3/c1-8(20)21-7-6-11-19-12(13(15)22-11)9-2-4-10(5-3-9)14(16,17)18/h2-5,12-13H,6-7H2,1H3.
What are the key properties of CID 89181034?
CID 89181034 has a molecular weight of 311.07 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89181034 is sourced from PubChem (CID 89181034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).