CID 142546618

C8H6BF3O — CID 142546618

IUPAC—
SMILES[B]Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C8H6BF3O/c9-5-6-3-1-2-4-7(6)13-8(10,11)12/h1-4H,5H2
InChIKeyLTKDFTIELBTWTC-UHFFFAOYSA-N
MW185.94 g/mol
LogP2.25
Rot. Bonds2

About CID 142546618

CID 142546618 (PubChem CID 142546618) has the molecular formula C8H6BF3O and a molecular weight of 185.94 g/mol.

Molecular Properties

Compound NameCID 142546618
PubChem CID142546618
Molecular FormulaC8H6BF3O
Molecular Weight185.94 g/mol
Exact Mass186.05
IUPAC Name—
SMILES[B]Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C8H6BF3O/c9-5-6-3-1-2-4-7(6)13-8(10,11)12/h1-4H,5H2
InChIKeyLTKDFTIELBTWTC-UHFFFAOYSA-N
XLogP2.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.94
LogP ≤ 52.25
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

1-[2-(trifluoromethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 112803590
ethane;1-ethyl-2-(trifluoromethoxy)benzene
CID 177219375
1-(2-chloroethyl)-2-(trifluoromethoxy)benzene
CID 53433961
CID 167558814
CID 167558814
methanidyl-[[2-(trifluoromethoxy)phenyl]methyl]azanium
CID 20723500
N-[[2-(trifluoromethoxy)phenyl]methyl]hydroxylamine
CID 82684299
dichloro-[[2-(trifluoromethoxy)phenyl]methyl]silane
CID 149252031
1-(chloromethoxymethyl)-2-(trifluoromethoxy)benzene
CID 166609590
1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one
CID 174483817
3-[2-(trifluoromethoxy)phenyl]propanenitrile
CID 53434364
N',N'-dimethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
CID 16775609
1-chloro-4-[[2-(trifluoromethoxy)phenyl]methyl]benzene
CID 141398456

Frequently Asked Questions

What is the IUPAC name of CID 142546618?
The IUPAC name of CID 142546618 (CID 142546618) is not available.
What is the SMILES notation for CID 142546618?
The canonical SMILES for CID 142546618 is [B]Cc1ccccc1OC(F)(F)F.
What is the InChIKey of CID 142546618?
The InChIKey is LTKDFTIELBTWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BF3O/c9-5-6-3-1-2-4-7(6)13-8(10,11)12/h1-4H,5H2.
What are the key properties of CID 142546618?
CID 142546618 has a molecular weight of 185.94 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142546618 is sourced from PubChem (CID 142546618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).