sodium;boranuide;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol

C7H9BClF3NNaO — CID 160647175

IUPACsodium;boranuide;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol
SMILESOCc1cc(Cl)nc(C(F)(F)F)c1.[BH4-].[Na+]
InChIInChI=1S/C7H5ClF3NO.BH4.Na/c8-6-2-4(3-13)1-5(12-6)7(9,10)11;;/h1-2,13H,3H2;1H4;/q;-1;+1
InChIKeyRJXZPLVFFWVWJJ-UHFFFAOYSA-N
MW249.40 g/mol
LogP-2.20
Rot. Bonds1

About sodium;boranuide;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol

sodium;boranuide;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol (PubChem CID 160647175) has the molecular formula C7H9BClF3NNaO and a molecular weight of 249.40 g/mol. Its IUPAC name is sodium;boranuide;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol.

Molecular Properties

Compound Namesodium;boranuide;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol
PubChem CID160647175
Molecular FormulaC7H9BClF3NNaO
Molecular Weight249.40 g/mol
Exact Mass249.03
IUPAC Namesodium;boranuide;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol
SMILESOCc1cc(Cl)nc(C(F)(F)F)c1.[BH4-].[Na+]
InChIInChI=1S/C7H5ClF3NO.BH4.Na/c8-6-2-4(3-13)1-5(12-6)7(9,10)11;;/h1-2,13H,3H2;1H4;/q;-1;+1
InChIKeyRJXZPLVFFWVWJJ-UHFFFAOYSA-N
XLogP-2.20
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 5-2.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[2-iodo-6-(trifluoromethyl)-4-pyridinyl]methanol
CID 130783137
4-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]but-3-en-1-ol
CID 170477660
N-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methyl]cyclopropanamine
CID 165476052
2-chloro-4-methyl-6-(trifluoromethyl)pyridine;ethane
CID 145468613
4-chloro-6-(trifluoromethyl)pyrimidin-2-amine
CID 13086907
[2-chloro-6-(sulfanylamino)-4-pyridinyl]methanol
CID 143407932
3-amino-1-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]propane-1,2-diol
CID 170829164
N-[(2-bromopyrimidin-5-yl)methyl]-2-chloro-6-(trifluoromethyl)pyridin-4-amine
CID 169045945
2-(6-chloro-4-methyl-2-pyridinyl)-2,2-difluoroethanol
CID 170640924
[3-[[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanol
CID 106197136
trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[[4-(hydroxymethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]cyclopentan-1-ol
CID 154801140
2-[2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile;ethane
CID 162523537

Frequently Asked Questions

What is the IUPAC name of sodium;boranuide;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol?
The IUPAC name of sodium;boranuide;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol (CID 160647175) is sodium;boranuide;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol.
What is the SMILES notation for sodium;boranuide;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol?
The canonical SMILES for sodium;boranuide;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol is OCc1cc(Cl)nc(C(F)(F)F)c1.[BH4-].[Na+].
What is the InChIKey of sodium;boranuide;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol?
The InChIKey is RJXZPLVFFWVWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3NO.BH4.Na/c8-6-2-4(3-13)1-5(12-6)7(9,10)11;;/h1-2,13H,3H2;1H4;/q;-1;+1.
What are the key properties of sodium;boranuide;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol?
sodium;boranuide;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol has a molecular weight of 249.40 g/mol, XLogP of -2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;boranuide;[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanol is sourced from PubChem (CID 160647175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).