CID 145487345

C12H13B2F3O — CID 145487345

IUPAC—
SMILES[B]C([B])(CO)C(C)(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13B2F3O/c1-10(2,11(13,14)7-18)8-4-3-5-9(6-8)12(15,16)17/h3-6,18H,7H2,1-2H3
InChIKeyPZQOHCZDNNBFNJ-UHFFFAOYSA-N
MW251.85 g/mol
LogP2.43
Rot. Bonds3

About CID 145487345

CID 145487345 (PubChem CID 145487345) has the molecular formula C12H13B2F3O and a molecular weight of 251.85 g/mol.

Molecular Properties

Compound NameCID 145487345
PubChem CID145487345
Molecular FormulaC12H13B2F3O
Molecular Weight251.85 g/mol
Exact Mass252.11
IUPAC Name—
SMILES[B]C([B])(CO)C(C)(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13B2F3O/c1-10(2,11(13,14)7-18)8-4-3-5-9(6-8)12(15,16)17/h3-6,18H,7H2,1-2H3
InChIKeyPZQOHCZDNNBFNJ-UHFFFAOYSA-N
XLogP2.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.85
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 145487345 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-2-[3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 66678514
1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol
CID 3857608
2-(ethylamino)-2-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 61050689
(2S)-2-amino-2-[3-(trifluoromethyl)phenyl]butan-1-ol
CID 174186051
1-(3-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 62787437
6,6,6-trifluoro-2-[3-(trifluoromethyl)phenyl]hexan-2-ol
CID 116535882
2-amino-2,3-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid
CID 115050963
1-[1,1-bis[3-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)benzene
CID 158487114
tert-butyl-[(2R)-1-hydroxy-2-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
CID 66678385
1-[2-methyl-1-[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]propan-2-yl]-3-(trifluoromethyl)benzene
CID 57305563
1-(3-bromophenyl)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 62787446
CID 145487339
CID 145487339

Frequently Asked Questions

What is the IUPAC name of CID 145487345?
The IUPAC name of CID 145487345 (CID 145487345) is not available.
What is the SMILES notation for CID 145487345?
The canonical SMILES for CID 145487345 is [B]C([B])(CO)C(C)(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of CID 145487345?
The InChIKey is PZQOHCZDNNBFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13B2F3O/c1-10(2,11(13,14)7-18)8-4-3-5-9(6-8)12(15,16)17/h3-6,18H,7H2,1-2H3.
What are the key properties of CID 145487345?
CID 145487345 has a molecular weight of 251.85 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145487345 is sourced from PubChem (CID 145487345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).