(4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxycyclopentyl)-5,5-dimethylhexan-1-one

C19H25ClF2O2 — CID 170578804

IUPAC(4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxycyclopentyl)-5,5-dimethylhexan-1-one
SMILESCC(C)(C)[C@H](CCC(=O)C1CCC(O)C1)c1c(F)ccc(Cl)c1F
InChIInChI=1S/C19H25ClF2O2/c1-19(2,3)13(17-15(21)8-7-14(20)18(17)22)6-9-16(24)11-4-5-12(23)10-11/h7-8,11-13,23H,4-6,9-10H2,1-3H3/t11?,12?,13-/m1/s1
InChIKeySJLVHKVAHHMKAN-WXRRBKDZSA-N
MW358.86 g/mol
LogP5.26
Rot. Bonds5

About (4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxycyclopentyl)-5,5-dimethylhexan-1-one

(4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxycyclopentyl)-5,5-dimethylhexan-1-one (PubChem CID 170578804) has the molecular formula C19H25ClF2O2 and a molecular weight of 358.86 g/mol. Its IUPAC name is (4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxycyclopentyl)-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name(4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxycyclopentyl)-5,5-dimethylhexan-1-one
PubChem CID170578804
Molecular FormulaC19H25ClF2O2
Molecular Weight358.86 g/mol
Exact Mass358.15
IUPAC Name(4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxycyclopentyl)-5,5-dimethylhexan-1-one
SMILESCC(C)(C)[C@H](CCC(=O)C1CCC(O)C1)c1c(F)ccc(Cl)c1F
InChIInChI=1S/C19H25ClF2O2/c1-19(2,3)13(17-15(21)8-7-14(20)18(17)22)6-9-16(24)11-4-5-12(23)10-11/h7-8,11-13,23H,4-6,9-10H2,1-3H3/t11?,12?,13-/m1/s1
InChIKeySJLVHKVAHHMKAN-WXRRBKDZSA-N
XLogP5.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.86
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone
CID 158222617
(4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxy-3-methylcyclopentyl)-5,5-dimethylhexan-1-one
CID 170579716
(4S)-4-(3-chloro-2,6-difluorophenyl)-1-[3-hydroxy-3-(hydroxymethyl)cyclobutyl]-5,5-dimethylhexan-1-one
CID 170580974
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-methylpentan-2-one
CID 103455216
1-(5-Chloro-2-fluorophenyl)-3-hydroxy-4-methylpentan-2-one
CID 103455407
1-(3-Chloro-2-fluorophenyl)-3-hydroxy-4-methylpentan-2-one
CID 103455443
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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxycyclopentyl)-5,5-dimethylhexan-1-one?
The IUPAC name of (4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxycyclopentyl)-5,5-dimethylhexan-1-one (CID 170578804) is (4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxycyclopentyl)-5,5-dimethylhexan-1-one.
What is the SMILES notation for (4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxycyclopentyl)-5,5-dimethylhexan-1-one?
The canonical SMILES for (4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxycyclopentyl)-5,5-dimethylhexan-1-one is CC(C)(C)[C@H](CCC(=O)C1CCC(O)C1)c1c(F)ccc(Cl)c1F.
What is the InChIKey of (4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxycyclopentyl)-5,5-dimethylhexan-1-one?
The InChIKey is SJLVHKVAHHMKAN-WXRRBKDZSA-N. The full InChI is InChI=1S/C19H25ClF2O2/c1-19(2,3)13(17-15(21)8-7-14(20)18(17)22)6-9-16(24)11-4-5-12(23)10-11/h7-8,11-13,23H,4-6,9-10H2,1-3H3/t11?,12?,13-/m1/s1.
What are the key properties of (4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxycyclopentyl)-5,5-dimethylhexan-1-one?
(4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxycyclopentyl)-5,5-dimethylhexan-1-one has a molecular weight of 358.86 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxycyclopentyl)-5,5-dimethylhexan-1-one is sourced from PubChem (CID 170578804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).