3-(2-chloro-4-methoxyphenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol

C16H14Cl2F3NO2 — CID 57421263

IUPAC3-(2-chloro-4-methoxyphenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
SMILESCOc1ccc(C(C)C(O)(c2ccnc(Cl)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C16H14Cl2F3NO2/c1-9(12-4-3-11(24-2)8-13(12)17)15(23,16(19,20)21)10-5-6-22-14(18)7-10/h3-9,23H,1-2H3
InChIKeyIVNCDYJFRMCQMP-UHFFFAOYSA-N
MW380.19 g/mol
LogP4.95
Rot. Bonds4

About 3-(2-chloro-4-methoxyphenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol

3-(2-chloro-4-methoxyphenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol (PubChem CID 57421263) has the molecular formula C16H14Cl2F3NO2 and a molecular weight of 380.19 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxyphenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name3-(2-chloro-4-methoxyphenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
PubChem CID57421263
Molecular FormulaC16H14Cl2F3NO2
Molecular Weight380.19 g/mol
Exact Mass379.04
IUPAC Name3-(2-chloro-4-methoxyphenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
SMILESCOc1ccc(C(C)C(O)(c2ccnc(Cl)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C16H14Cl2F3NO2/c1-9(12-4-3-11(24-2)8-13(12)17)15(23,16(19,20)21)10-5-6-22-14(18)7-10/h3-9,23H,1-2H3
InChIKeyIVNCDYJFRMCQMP-UHFFFAOYSA-N
XLogP4.95
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-chloro-4-methoxyphenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid
CID 46940555
3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
CID 86629109
3-[2-chloro-4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
CID 90722235
2-chloro-5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
CID 46940559
4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]-3-methoxybenzoic acid
CID 59508755
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 46940469
[5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-pyridinyl] hydrogen carbonate
CID 90214684
3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-(2-methoxy-4-pyridinyl)butan-2-ol
CID 57421239
[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidin-4-yl] hydrogen carbonate
CID 67023774
methyl 3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoate;trichloromethanesulfonic acid
CID 158054593
methyl 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate
CID 87114504
ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoate
CID 86629103

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methoxyphenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 3-(2-chloro-4-methoxyphenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol (CID 57421263) is 3-(2-chloro-4-methoxyphenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 3-(2-chloro-4-methoxyphenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 3-(2-chloro-4-methoxyphenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol is COc1ccc(C(C)C(O)(c2ccnc(Cl)c2)C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methoxyphenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol?
The InChIKey is IVNCDYJFRMCQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2F3NO2/c1-9(12-4-3-11(24-2)8-13(12)17)15(23,16(19,20)21)10-5-6-22-14(18)7-10/h3-9,23H,1-2H3.
What are the key properties of 3-(2-chloro-4-methoxyphenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol?
3-(2-chloro-4-methoxyphenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol has a molecular weight of 380.19 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methoxyphenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 57421263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).