CID 153401064

C13H15BF3O2 — CID 153401064

IUPAC—
SMILESCC(=O)[B]C(c1cccc(OC(F)(F)F)c1)C(C)C
InChIInChI=1S/C13H15BF3O2/c1-8(2)12(14-9(3)18)10-5-4-6-11(7-10)19-13(15,16)17/h4-8,12H,1-3H3
InChIKeyUECROLUCOFKWIR-UHFFFAOYSA-N
MW271.07 g/mol
LogP3.53
Rot. Bonds5

About CID 153401064

CID 153401064 (PubChem CID 153401064) has the molecular formula C13H15BF3O2 and a molecular weight of 271.07 g/mol.

Molecular Properties

Compound NameCID 153401064
PubChem CID153401064
Molecular FormulaC13H15BF3O2
Molecular Weight271.07 g/mol
Exact Mass271.11
IUPAC Name—
SMILESCC(=O)[B]C(c1cccc(OC(F)(F)F)c1)C(C)C
InChIInChI=1S/C13H15BF3O2/c1-8(2)12(14-9(3)18)10-5-4-6-11(7-10)19-13(15,16)17/h4-8,12H,1-3H3
InChIKeyUECROLUCOFKWIR-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
methyl 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
CID 107105204
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
S-[2,3-dihydroxy-3-[3-(trifluoromethoxy)phenyl]propyl] ethanethioate
CID 170822522
2-methyl-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-ol
CID 107104976
2-amino-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 107104709
2-chloro-2-[3-(trifluoromethoxy)phenyl]acetyl chloride
CID 87204041
(1R)-3-methyl-1-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine
CID 171210205
(1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171161785
2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 107104802
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171161777

Frequently Asked Questions

What is the IUPAC name of CID 153401064?
The IUPAC name of CID 153401064 (CID 153401064) is not available.
What is the SMILES notation for CID 153401064?
The canonical SMILES for CID 153401064 is CC(=O)[B]C(c1cccc(OC(F)(F)F)c1)C(C)C.
What is the InChIKey of CID 153401064?
The InChIKey is UECROLUCOFKWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BF3O2/c1-8(2)12(14-9(3)18)10-5-4-6-11(7-10)19-13(15,16)17/h4-8,12H,1-3H3.
What are the key properties of CID 153401064?
CID 153401064 has a molecular weight of 271.07 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153401064 is sourced from PubChem (CID 153401064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).