CID 153401119

C13H17BFO — CID 153401119

IUPAC—
SMILESCC(=O)[B]C(c1cc(C)cc(F)c1)C(C)C
InChIInChI=1S/C13H17BFO/c1-8(2)13(14-10(4)16)11-5-9(3)6-12(15)7-11/h5-8,13H,1-4H3
InChIKeyDXMAYSPFUNPBTE-UHFFFAOYSA-N
MW219.09 g/mol
LogP3.08
Rot. Bonds4

About CID 153401119

CID 153401119 (PubChem CID 153401119) has the molecular formula C13H17BFO and a molecular weight of 219.09 g/mol.

Molecular Properties

Compound NameCID 153401119
PubChem CID153401119
Molecular FormulaC13H17BFO
Molecular Weight219.09 g/mol
Exact Mass219.14
IUPAC Name—
SMILESCC(=O)[B]C(c1cc(C)cc(F)c1)C(C)C
InChIInChI=1S/C13H17BFO/c1-8(2)13(14-10(4)16)11-5-9(3)6-12(15)7-11/h5-8,13H,1-4H3
InChIKeyDXMAYSPFUNPBTE-UHFFFAOYSA-N
XLogP3.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.09
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate
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1-(3-fluoro-5-methylphenyl)-3-methylbutan-1-ol
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3-amino-3-(3-fluoro-5-methylphenyl)propanamide
CID 55255925
3-(3-fluoro-5-methylphenyl)butanal
CID 117278356
1-amino-1-(3,5-difluorophenyl)propan-2-one
CID 55271172
1-(3-fluoro-5-methylphenyl)-2-methylsulfonylpropan-1-amine
CID 105016528
1-(3,5-difluorophenyl)ethanol;1-(3,5-difluorophenyl)ethanone
CID 158070226
1-(3-fluoro-5-methylphenyl)-N,2,2-trimethylpropan-1-amine
CID 79703280
2-ethoxy-1-(3-fluoro-5-methylphenyl)propan-1-ol
CID 79704820
acetic acid;1,3,5-trifluorobenzene
CID 162178148
(3-bromo-5-methylphenyl)-(3,5-difluorophenyl)methanol
CID 115793225

Frequently Asked Questions

What is the IUPAC name of CID 153401119?
The IUPAC name of CID 153401119 (CID 153401119) is not available.
What is the SMILES notation for CID 153401119?
The canonical SMILES for CID 153401119 is CC(=O)[B]C(c1cc(C)cc(F)c1)C(C)C.
What is the InChIKey of CID 153401119?
The InChIKey is DXMAYSPFUNPBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BFO/c1-8(2)13(14-10(4)16)11-5-9(3)6-12(15)7-11/h5-8,13H,1-4H3.
What are the key properties of CID 153401119?
CID 153401119 has a molecular weight of 219.09 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153401119 is sourced from PubChem (CID 153401119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).