CID 162408904

C14H16BF3N2O — CID 162408904

IUPAC—
SMILESCn1cc[n+](C)c1[B-]C(Cc1cccc(O)c1)C(F)(F)F
InChIInChI=1S/C14H15BF3N2O/c1-19-6-7-20(2)13(19)15-12(14(16,17)18)9-10-4-3-5-11(21)8-10/h3-8,12H,9H2,1-2H3/q-1/p+1
InChIKeyFMLQVMBGAYFXTQ-UHFFFAOYSA-O
MW296.10 g/mol
LogP1.48
Rot. Bonds4

About CID 162408904

CID 162408904 (PubChem CID 162408904) has the molecular formula C14H16BF3N2O and a molecular weight of 296.10 g/mol.

Molecular Properties

Compound NameCID 162408904
PubChem CID162408904
Molecular FormulaC14H16BF3N2O
Molecular Weight296.10 g/mol
Exact Mass296.13
IUPAC Name—
SMILESCn1cc[n+](C)c1[B-]C(Cc1cccc(O)c1)C(F)(F)F
InChIInChI=1S/C14H15BF3N2O/c1-19-6-7-20(2)13(19)15-12(14(16,17)18)9-10-4-3-5-11(21)8-10/h3-8,12H,9H2,1-2H3/q-1/p+1
InChIKeyFMLQVMBGAYFXTQ-UHFFFAOYSA-O
XLogP1.48
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.10
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Phenol, 2-[1-[[3-(1H-imidazol-1-yl)propyl]imino]ethyl]-
CID 136448550
3-{1-[methyl({[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]methyl})amino]ethyl}phenol
CID 56787422
4-[1-(4-Hydroxyphenyl)-2-(imidazol-1-ylmethyl)but-1-enyl]phenol
CID 166630812
4-[2-(3-Decyl-2-methylimidazol-3-ium-1-yl)ethyl]phenol bromide
CID 168278922
2-Naphthalenol, 5,6-dihydro-7-(1H-imidazol-1-yl)-
CID 3021562
4-[2-(3-Methylimidazol-3-ium-1-yl)ethyl]phenol chloride
CID 13948308
4-[1-(4-Hydroxyphenyl)-3-imidazol-1-yl-2-methylprop-1-enyl]phenol
CID 166632260
4-[(E)-2-(3-methylimidazol-3-ium-1-yl)ethenyl]phenol bromide
CID 13948306
4-[3-(2-Methylsulfanyl-imidazol-1-yl)-propyl]-phenol
CID 15124069
3-{1-[2-(diethylamino)ethyl]-1H-imidazol-2-yl}phenol
CID 56751771
[3-(Trifluoromethyl)phenyl] imidazole-1-sulfonate
CID 102480911
CID 162407087
CID 162407087

Frequently Asked Questions

What is the IUPAC name of CID 162408904?
The IUPAC name of CID 162408904 (CID 162408904) is not available.
What is the SMILES notation for CID 162408904?
The canonical SMILES for CID 162408904 is Cn1cc[n+](C)c1[B-]C(Cc1cccc(O)c1)C(F)(F)F.
What is the InChIKey of CID 162408904?
The InChIKey is FMLQVMBGAYFXTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15BF3N2O/c1-19-6-7-20(2)13(19)15-12(14(16,17)18)9-10-4-3-5-11(21)8-10/h3-8,12H,9H2,1-2H3/q-1/p+1.
What are the key properties of CID 162408904?
CID 162408904 has a molecular weight of 296.10 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162408904 is sourced from PubChem (CID 162408904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).