4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1H-pyridin-2-one;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol

C37H30Cl4F6N2O4 — CID 159137685

IUPAC4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1H-pyridin-2-one;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol
SMILESCC(c1ccc(Cl)cc1Cl)C(O)(c1cc[nH]c(=O)c1)C(F)(F)F.CC(c1ccc(Cl)cc1Cl)C(O)(c1ccnc(OCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C22H18Cl2F3NO2.C15H12Cl2F3NO2/c1-14(18-8-7-17(23)12-19(18)24)21(29,22(25,26)27)16-9-10-28-20(11-16)30-13-15-5-3-2-4-6-15;1-8(11-3-2-10(16)7-12(11)17)14(23,15(18,19)20)9-4-5-21-13(22)6-9/h2-12,14,29H,13H2,1H3;2-8,23H,1H3,(H,21,22)
InChIKeyKHRZJSBGTZPPQR-UHFFFAOYSA-N
MW822.46 g/mol
LogP10.76
Rot. Bonds9

About 4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1H-pyridin-2-one;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol

4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1H-pyridin-2-one;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol (PubChem CID 159137685) has the molecular formula C37H30Cl4F6N2O4 and a molecular weight of 822.46 g/mol. Its IUPAC name is 4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1H-pyridin-2-one;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol.

Molecular Properties

Compound Name4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1H-pyridin-2-one;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol
PubChem CID159137685
Molecular FormulaC37H30Cl4F6N2O4
Molecular Weight822.46 g/mol
Exact Mass820.09
IUPAC Name4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1H-pyridin-2-one;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol
SMILESCC(c1ccc(Cl)cc1Cl)C(O)(c1cc[nH]c(=O)c1)C(F)(F)F.CC(c1ccc(Cl)cc1Cl)C(O)(c1ccnc(OCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C22H18Cl2F3NO2.C15H12Cl2F3NO2/c1-14(18-8-7-17(23)12-19(18)24)21(29,22(25,26)27)16-9-10-28-20(11-16)30-13-15-5-3-2-4-6-15;1-8(11-3-2-10(16)7-12(11)17)14(23,15(18,19)20)9-4-5-21-13(22)6-9/h2-12,14,29H,13H2,1H3;2-8,23H,1H3,(H,21,22)
InChIKeyKHRZJSBGTZPPQR-UHFFFAOYSA-N
XLogP10.76
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.46
LogP ≤ 510.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1H-pyridin-2-one;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol with MolForge

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Related Compounds

2-[[4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]oxy]acetic acid;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-[2-(2-hydroxyethoxy)-4-pyridinyl]butan-2-ol
CID 160749955
3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol
CID 25253357
3-[2-chloro-4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
CID 90722235
[6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]methoxy]pyridazin-3-yl] methyl carbonate
CID 90214714
3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-(2-methoxy-4-pyridinyl)butan-2-ol
CID 57421239
4-[2-(2,4-dichlorophenyl)propyl]-2-phenylmethoxypyridine
CID 68731862
3-(2-chloro-4-methoxyphenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
CID 57421263
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 46940469
3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
CID 86629109
2-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid
CID 46940196
ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoate
CID 86629103
2-chloro-5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
CID 46940559

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1H-pyridin-2-one;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol?
The IUPAC name of 4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1H-pyridin-2-one;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol (CID 159137685) is 4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1H-pyridin-2-one;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol.
What is the SMILES notation for 4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1H-pyridin-2-one;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol?
The canonical SMILES for 4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1H-pyridin-2-one;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol is CC(c1ccc(Cl)cc1Cl)C(O)(c1cc[nH]c(=O)c1)C(F)(F)F.CC(c1ccc(Cl)cc1Cl)C(O)(c1ccnc(OCc2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1H-pyridin-2-one;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol?
The InChIKey is KHRZJSBGTZPPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3NO2.C15H12Cl2F3NO2/c1-14(18-8-7-17(23)12-19(18)24)21(29,22(25,26)27)16-9-10-28-20(11-16)30-13-15-5-3-2-4-6-15;1-8(11-3-2-10(16)7-12(11)17)14(23,15(18,19)20)9-4-5-21-13(22)6-9/h2-12,14,29H,13H2,1H3;2-8,23H,1H3,(H,21,22).
What are the key properties of 4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1H-pyridin-2-one;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol?
4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1H-pyridin-2-one;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol has a molecular weight of 822.46 g/mol, XLogP of 10.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1H-pyridin-2-one;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-phenylmethoxy-4-pyridinyl)butan-2-ol is sourced from PubChem (CID 159137685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).