lithium;1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide

C26H26BrCl2F3LiNO2 — CID 159308915

IUPAClithium;1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide
SMILESCC(C)[N-]C(C)C.O=C(CC(O)(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(Br)c2ccccc12.[Li+]
InChIInChI=1S/C20H12BrCl2F3O2.C6H14N.Li/c21-17-6-5-16(14-3-1-2-4-15(14)17)18(27)10-19(28,20(24,25)26)11-7-12(22)9-13(23)8-11;1-5(2)7-6(3)4;/h1-9,28H,10H2;5-6H,1-4H3;/q;-1;+1
InChIKeyLCGZURPGSTWOJF-UHFFFAOYSA-N
MW599.24 g/mol
LogP6.11
Rot. Bonds6

About lithium;1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide

lithium;1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide (PubChem CID 159308915) has the molecular formula C26H26BrCl2F3LiNO2 and a molecular weight of 599.24 g/mol. Its IUPAC name is lithium;1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide.

Molecular Properties

Compound Namelithium;1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide
PubChem CID159308915
Molecular FormulaC26H26BrCl2F3LiNO2
Molecular Weight599.24 g/mol
Exact Mass597.06
IUPAC Namelithium;1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide
SMILESCC(C)[N-]C(C)C.O=C(CC(O)(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(Br)c2ccccc12.[Li+]
InChIInChI=1S/C20H12BrCl2F3O2.C6H14N.Li/c21-17-6-5-16(14-3-1-2-4-15(14)17)18(27)10-19(28,20(24,25)26)11-7-12(22)9-13(23)8-11;1-5(2)7-6(3)4;/h1-9,28H,10H2;5-6H,1-4H3;/q;-1;+1
InChIKeyLCGZURPGSTWOJF-UHFFFAOYSA-N
XLogP6.11
TPSA51.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.24
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(4-methylnaphthalen-1-yl)butan-1-one
CID 68520250
lithium;1-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide
CID 157249126
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(3-methylphenyl)butan-1-one
CID 167432310
cesium 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate
CID 164702634
(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 122213441
1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one
CID 86642185
1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 86646186
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-1-one
CID 87552341
1-(4-chloro-1-benzothiophen-2-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one
CID 86693746
5-(4-bromonaphthalen-1-yl)-3-methyl-5-oxopentanoic acid
CID 79597343
4,4,4-trifluoro-3-hydroxy-1-(2-hydroxyphenyl)-3-phenylbutan-1-one
CID 6611473
3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile
CID 11832579

Frequently Asked Questions

What is the IUPAC name of lithium;1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide?
The IUPAC name of lithium;1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide (CID 159308915) is lithium;1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide.
What is the SMILES notation for lithium;1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide?
The canonical SMILES for lithium;1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide is CC(C)[N-]C(C)C.O=C(CC(O)(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(Br)c2ccccc12.[Li+].
What is the InChIKey of lithium;1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide?
The InChIKey is LCGZURPGSTWOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrCl2F3O2.C6H14N.Li/c21-17-6-5-16(14-3-1-2-4-15(14)17)18(27)10-19(28,20(24,25)26)11-7-12(22)9-13(23)8-11;1-5(2)7-6(3)4;/h1-9,28H,10H2;5-6H,1-4H3;/q;-1;+1.
What are the key properties of lithium;1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide?
lithium;1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide has a molecular weight of 599.24 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide is sourced from PubChem (CID 159308915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).