(4S)-4-(3-chloro-2,6-difluorophenyl)-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]-5,5-dimethylhexan-1-one

C19H25ClF2O3 — CID 170580974

IUPAC(4S)-4-(3-chloro-2,6-difluorophenyl)-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]-5,5-dimethylhexan-1-one
SMILESCC(C)(C)[C@H](CCC(=O)C1CC(O)(CO)C1)c1c(F)ccc(Cl)c1F
InChIInChI=1S/C19H25ClF2O3/c1-18(2,3)12(16-14(21)6-5-13(20)17(16)22)4-7-15(24)11-8-19(25,9-11)10-23/h5-6,11-12,23,25H,4,7-10H2,1-3H3/t11?,12-,19?/m1/s1
InChIKeyLXSREAZUCRFXPC-DKXWOSEQSA-N
MW374.86 g/mol
LogP4.23
Rot. Bonds6

About (4S)-4-(3-chloro-2,6-difluorophenyl)-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]-5,5-dimethylhexan-1-one

(4S)-4-(3-chloro-2,6-difluorophenyl)-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]-5,5-dimethylhexan-1-one (PubChem CID 170580974) has the molecular formula C19H25ClF2O3 and a molecular weight of 374.86 g/mol. Its IUPAC name is (4S)-4-(3-chloro-2,6-difluorophenyl)-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name(4S)-4-(3-chloro-2,6-difluorophenyl)-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]-5,5-dimethylhexan-1-one
PubChem CID170580974
Molecular FormulaC19H25ClF2O3
Molecular Weight374.86 g/mol
Exact Mass374.15
IUPAC Name(4S)-4-(3-chloro-2,6-difluorophenyl)-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]-5,5-dimethylhexan-1-one
SMILESCC(C)(C)[C@H](CCC(=O)C1CC(O)(CO)C1)c1c(F)ccc(Cl)c1F
InChIInChI=1S/C19H25ClF2O3/c1-18(2,3)12(16-14(21)6-5-13(20)17(16)22)4-7-15(24)11-8-19(25,9-11)10-23/h5-6,11-12,23,25H,4,7-10H2,1-3H3/t11?,12-,19?/m1/s1
InChIKeyLXSREAZUCRFXPC-DKXWOSEQSA-N
XLogP4.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.86
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxycyclopentyl)-5,5-dimethylhexan-1-one
CID 170578804
(4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxy-3-methylcyclopentyl)-5,5-dimethylhexan-1-one
CID 170579716
3-[(3-Chloro-2-fluorophenyl)methyl]-5-hydroxypentan-2-one
CID 103343856
3-[(3-Chloro-4-fluorophenyl)methyl]-5-hydroxypentan-2-one
CID 103344031
3-[(5-Chloro-2-fluorophenyl)methyl]-5-hydroxypentan-2-one
CID 103344056
1-(3-Chloro-4-fluorophenyl)-3-hydroxy-4,4-dimethylpentan-2-one
CID 103456157
1-(5-Chloro-2-fluorophenyl)-3-hydroxy-4,4-dimethylpentan-2-one
CID 103456337
1-(3-Chloro-2-fluorophenyl)-3-hydroxy-4,4-dimethylpentan-2-one
CID 103456371
1-(3-Chloro-2-fluorophenyl)-5-hydroxypentan-2-one
CID 106677676
1-(3-Chloro-4-fluorophenyl)-5-hydroxypentan-2-one
CID 106677680
1-(5-Chloro-2-fluorophenyl)-5-hydroxypentan-2-one
CID 106677681
(2S)-5-(3-chloro-2-fluorophenyl)-1-hydroxy-2-methylpentan-3-one
CID 157871685

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-chloro-2,6-difluorophenyl)-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]-5,5-dimethylhexan-1-one?
The IUPAC name of (4S)-4-(3-chloro-2,6-difluorophenyl)-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]-5,5-dimethylhexan-1-one (CID 170580974) is (4S)-4-(3-chloro-2,6-difluorophenyl)-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]-5,5-dimethylhexan-1-one.
What is the SMILES notation for (4S)-4-(3-chloro-2,6-difluorophenyl)-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]-5,5-dimethylhexan-1-one?
The canonical SMILES for (4S)-4-(3-chloro-2,6-difluorophenyl)-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]-5,5-dimethylhexan-1-one is CC(C)(C)[C@H](CCC(=O)C1CC(O)(CO)C1)c1c(F)ccc(Cl)c1F.
What is the InChIKey of (4S)-4-(3-chloro-2,6-difluorophenyl)-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]-5,5-dimethylhexan-1-one?
The InChIKey is LXSREAZUCRFXPC-DKXWOSEQSA-N. The full InChI is InChI=1S/C19H25ClF2O3/c1-18(2,3)12(16-14(21)6-5-13(20)17(16)22)4-7-15(24)11-8-19(25,9-11)10-23/h5-6,11-12,23,25H,4,7-10H2,1-3H3/t11?,12-,19?/m1/s1.
What are the key properties of (4S)-4-(3-chloro-2,6-difluorophenyl)-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]-5,5-dimethylhexan-1-one?
(4S)-4-(3-chloro-2,6-difluorophenyl)-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]-5,5-dimethylhexan-1-one has a molecular weight of 374.86 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-chloro-2,6-difluorophenyl)-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]-5,5-dimethylhexan-1-one is sourced from PubChem (CID 170580974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).