[2-chloro-4-(trifluoromethyl)-3-pyridinyl]-[4-chloro-6-(trifluoromethyl)pyrimidin-5-yl]methanol

C12H5Cl2F6N3O — CID 19080722

IUPAC[2-chloro-4-(trifluoromethyl)-3-pyridinyl]-[4-chloro-6-(trifluoromethyl)pyrimidin-5-yl]methanol
SMILESOC(c1c(C(F)(F)F)ccnc1Cl)c1c(Cl)ncnc1C(F)(F)F
InChIInChI=1S/C12H5Cl2F6N3O/c13-9-5(4(1-2-21-9)11(15,16)17)7(24)6-8(12(18,19)20)22-3-23-10(6)14/h1-3,7,24H
InChIKeySGAAFAVJKYWMDC-UHFFFAOYSA-N
MW392.09 g/mol
LogP4.30
Rot. Bonds2

About [2-chloro-4-(trifluoromethyl)-3-pyridinyl]-[4-chloro-6-(trifluoromethyl)pyrimidin-5-yl]methanol

[2-chloro-4-(trifluoromethyl)-3-pyridinyl]-[4-chloro-6-(trifluoromethyl)pyrimidin-5-yl]methanol (PubChem CID 19080722) has the molecular formula C12H5Cl2F6N3O and a molecular weight of 392.09 g/mol. Its IUPAC name is [2-chloro-4-(trifluoromethyl)-3-pyridinyl]-[4-chloro-6-(trifluoromethyl)pyrimidin-5-yl]methanol.

Molecular Properties

Compound Name[2-chloro-4-(trifluoromethyl)-3-pyridinyl]-[4-chloro-6-(trifluoromethyl)pyrimidin-5-yl]methanol
PubChem CID19080722
Molecular FormulaC12H5Cl2F6N3O
Molecular Weight392.09 g/mol
Exact Mass390.97
IUPAC Name[2-chloro-4-(trifluoromethyl)-3-pyridinyl]-[4-chloro-6-(trifluoromethyl)pyrimidin-5-yl]methanol
SMILESOC(c1c(C(F)(F)F)ccnc1Cl)c1c(Cl)ncnc1C(F)(F)F
InChIInChI=1S/C12H5Cl2F6N3O/c13-9-5(4(1-2-21-9)11(15,16)17)7(24)6-8(12(18,19)20)22-3-23-10(6)14/h1-3,7,24H
InChIKeySGAAFAVJKYWMDC-UHFFFAOYSA-N
XLogP4.30
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.09
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(trifluoromethyl)-3-pyridinyl]-[4-chloro-6-(trifluoromethyl)pyrimidin-5-yl]methanol?
The IUPAC name of [2-chloro-4-(trifluoromethyl)-3-pyridinyl]-[4-chloro-6-(trifluoromethyl)pyrimidin-5-yl]methanol (CID 19080722) is [2-chloro-4-(trifluoromethyl)-3-pyridinyl]-[4-chloro-6-(trifluoromethyl)pyrimidin-5-yl]methanol.
What is the SMILES notation for [2-chloro-4-(trifluoromethyl)-3-pyridinyl]-[4-chloro-6-(trifluoromethyl)pyrimidin-5-yl]methanol?
The canonical SMILES for [2-chloro-4-(trifluoromethyl)-3-pyridinyl]-[4-chloro-6-(trifluoromethyl)pyrimidin-5-yl]methanol is OC(c1c(C(F)(F)F)ccnc1Cl)c1c(Cl)ncnc1C(F)(F)F.
What is the InChIKey of [2-chloro-4-(trifluoromethyl)-3-pyridinyl]-[4-chloro-6-(trifluoromethyl)pyrimidin-5-yl]methanol?
The InChIKey is SGAAFAVJKYWMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl2F6N3O/c13-9-5(4(1-2-21-9)11(15,16)17)7(24)6-8(12(18,19)20)22-3-23-10(6)14/h1-3,7,24H.
What are the key properties of [2-chloro-4-(trifluoromethyl)-3-pyridinyl]-[4-chloro-6-(trifluoromethyl)pyrimidin-5-yl]methanol?
[2-chloro-4-(trifluoromethyl)-3-pyridinyl]-[4-chloro-6-(trifluoromethyl)pyrimidin-5-yl]methanol has a molecular weight of 392.09 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(trifluoromethyl)-3-pyridinyl]-[4-chloro-6-(trifluoromethyl)pyrimidin-5-yl]methanol is sourced from PubChem (CID 19080722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).