CID 178151606

C15H17BF3N3O4 — CID 178151606

IUPAC—
SMILES[B]C(O)(O)n1cc(C(F)(F)F)nc1-c1ccc(CN)c(OC(C)CO)c1
InChIInChI=1S/C15H17BF3N3O4/c1-8(7-23)26-11-4-9(2-3-10(11)5-20)13-21-12(14(17,18)19)6-22(13)15(16,24)25/h2-4,6,8,23-25H,5,7,20H2,1H3
InChIKeyXZYAGCJIAAIIHZ-UHFFFAOYSA-N
MW371.12 g/mol
LogP0.51
Rot. Bonds6

About CID 178151606

CID 178151606 (PubChem CID 178151606) has the molecular formula C15H17BF3N3O4 and a molecular weight of 371.12 g/mol.

Molecular Properties

Compound NameCID 178151606
PubChem CID178151606
Molecular FormulaC15H17BF3N3O4
Molecular Weight371.12 g/mol
Exact Mass371.13
IUPAC Name—
SMILES[B]C(O)(O)n1cc(C(F)(F)F)nc1-c1ccc(CN)c(OC(C)CO)c1
InChIInChI=1S/C15H17BF3N3O4/c1-8(7-23)26-11-4-9(2-3-10(11)5-20)13-21-12(14(17,18)19)6-22(13)15(16,24)25/h2-4,6,8,23-25H,5,7,20H2,1H3
InChIKeyXZYAGCJIAAIIHZ-UHFFFAOYSA-N
XLogP0.51
TPSA113.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.12
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 178151592
CID 178151592
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CID 177005028
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CID 162378108
[2-methyl-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol
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2-[[3-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
CID 79869327
[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]methanamine
CID 119054456
[2-butan-2-ylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methanamine
CID 79876736
(1R)-1-[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethanamine
CID 165135333
[2-octan-2-yloxy-6-(trifluoromethyl)-3-pyridinyl]methanamine
CID 79874084
[3-fluoro-2-methoxy-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol
CID 170707373
[2-(3-methylbutoxy)-6-(trifluoromethyl)-3-pyridinyl]methanamine
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(2R)-2-(2-fluoro-4-methylphenoxy)propan-1-ol
CID 90121366

Frequently Asked Questions

What is the IUPAC name of CID 178151606?
The IUPAC name of CID 178151606 (CID 178151606) is not available.
What is the SMILES notation for CID 178151606?
The canonical SMILES for CID 178151606 is [B]C(O)(O)n1cc(C(F)(F)F)nc1-c1ccc(CN)c(OC(C)CO)c1.
What is the InChIKey of CID 178151606?
The InChIKey is XZYAGCJIAAIIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BF3N3O4/c1-8(7-23)26-11-4-9(2-3-10(11)5-20)13-21-12(14(17,18)19)6-22(13)15(16,24)25/h2-4,6,8,23-25H,5,7,20H2,1H3.
What are the key properties of CID 178151606?
CID 178151606 has a molecular weight of 371.12 g/mol, XLogP of 0.51, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178151606 is sourced from PubChem (CID 178151606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).