CID 177057594

C12H13B3ClF3N2O — CID 177057594

IUPAC—
SMILESFC(F)F.[B]C([B])([B])c1nc(Cl)cc(OC2CCCCC2)n1
InChIInChI=1S/C11H12B3ClN2O.CHF3/c12-11(13,14)10-16-8(15)6-9(17-10)18-7-4-2-1-3-5-7;2-1(3)4/h6-7H,1-5H2;1H
InChIKeyYEQNACZPDIRTSO-UHFFFAOYSA-N
MW326.13 g/mol
LogP2.64
Rot. Bonds3

About CID 177057594

CID 177057594 (PubChem CID 177057594) has the molecular formula C12H13B3ClF3N2O and a molecular weight of 326.13 g/mol.

Molecular Properties

Compound NameCID 177057594
PubChem CID177057594
Molecular FormulaC12H13B3ClF3N2O
Molecular Weight326.13 g/mol
Exact Mass326.09
IUPAC Name—
SMILESFC(F)F.[B]C([B])([B])c1nc(Cl)cc(OC2CCCCC2)n1
InChIInChI=1S/C11H12B3ClN2O.CHF3/c12-11(13,14)10-16-8(15)6-9(17-10)18-7-4-2-1-3-5-7;2-1(3)4/h6-7H,1-5H2;1H
InChIKeyYEQNACZPDIRTSO-UHFFFAOYSA-N
XLogP2.64
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.13
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-cyclohexyloxy-2-cyclopropylpyrimidine
CID 80948330
4-chloro-6-cycloheptyloxy-2-phenylpyrimidine
CID 115914559
4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 87945005
2-chloro-4-cyclopentyloxy-6-(trifluoromethyl)pyrimidine
CID 114561964
4-chloro-6-(3-ethylcyclohexyl)oxy-2-propan-2-ylpyrimidine
CID 80949334
2-chloro-6-cyclohexyloxypyridine-3-carbaldehyde
CID 131471032
4-chloro-3-(6-cyclohexyloxy-2-methylpyrimidin-4-yl)-1H-pyrrolo[3,2-c]pyridine;fluoroform
CID 176691039
6-chloro-N-(2-cyclohexyloxyethyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767839
cyclohexyl 2,6-dichloropyridine-4-carboxylate
CID 22157828
4-chloro-1-cyclopentyloxy-2-fluorobenzene
CID 130163329
4-cyclopentyloxy-6-fluoropyrimidine
CID 115416010
6-cyclobutyloxy-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774446

Frequently Asked Questions

What is the IUPAC name of CID 177057594?
The IUPAC name of CID 177057594 (CID 177057594) is not available.
What is the SMILES notation for CID 177057594?
The canonical SMILES for CID 177057594 is FC(F)F.[B]C([B])([B])c1nc(Cl)cc(OC2CCCCC2)n1.
What is the InChIKey of CID 177057594?
The InChIKey is YEQNACZPDIRTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12B3ClN2O.CHF3/c12-11(13,14)10-16-8(15)6-9(17-10)18-7-4-2-1-3-5-7;2-1(3)4/h6-7H,1-5H2;1H.
What are the key properties of CID 177057594?
CID 177057594 has a molecular weight of 326.13 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177057594 is sourced from PubChem (CID 177057594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).