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

C20H27ClF2O2 — CID 170579716

IUPAC(4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxy-3-methylcyclopentyl)-5,5-dimethylhexan-1-one
SMILESCC1(O)CCC(C(=O)CC[C@H](c2c(F)ccc(Cl)c2F)C(C)(C)C)C1
InChIInChI=1S/C20H27ClF2O2/c1-19(2,3)13(17-15(22)7-6-14(21)18(17)23)5-8-16(24)12-9-10-20(4,25)11-12/h6-7,12-13,25H,5,8-11H2,1-4H3/t12?,13-,20?/m1/s1
InChIKeyNOVSQMFBZFJFQB-DAIAYTDJSA-N
MW372.88 g/mol
LogP5.65
Rot. Bonds5

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

(4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxy-3-methylcyclopentyl)-5,5-dimethylhexan-1-one (PubChem CID 170579716) has the molecular formula C20H27ClF2O2 and a molecular weight of 372.88 g/mol. Its IUPAC name is (4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxy-3-methylcyclopentyl)-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name(4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxy-3-methylcyclopentyl)-5,5-dimethylhexan-1-one
PubChem CID170579716
Molecular FormulaC20H27ClF2O2
Molecular Weight372.88 g/mol
Exact Mass372.17
IUPAC Name(4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxy-3-methylcyclopentyl)-5,5-dimethylhexan-1-one
SMILESCC1(O)CCC(C(=O)CC[C@H](c2c(F)ccc(Cl)c2F)C(C)(C)C)C1
InChIInChI=1S/C20H27ClF2O2/c1-19(2,3)13(17-15(22)7-6-14(21)18(17)23)5-8-16(24)12-9-10-20(4,25)11-12/h6-7,12-13,25H,5,8-11H2,1-4H3/t12?,13-,20?/m1/s1
InChIKeyNOVSQMFBZFJFQB-DAIAYTDJSA-N
XLogP5.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.88
LogP ≤ 55.65
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

(6S)-3-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
CID 67718713
(6R)-3-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
CID 67719004
1-[(1S,3R)-3-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxycyclopentyl]ethanone
CID 158222617
(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-(hydroxymethyl)cyclobutyl]-5,5-dimethylhexan-1-one
CID 170580974
2-[(3-Chloro-2-fluorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 102856673
2-[(3-Chloro-2-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 102856675
1-[(3-Chloro-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 102863494
2-[(3-Chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 103038739
2-[(3-Chloro-4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 103038741
1-[(3-Chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid
CID 103041924
2-[(5-Chloro-2-fluorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 103047331

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxy-3-methylcyclopentyl)-5,5-dimethylhexan-1-one?
The IUPAC name of (4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxy-3-methylcyclopentyl)-5,5-dimethylhexan-1-one (CID 170579716) is (4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxy-3-methylcyclopentyl)-5,5-dimethylhexan-1-one.
What is the SMILES notation for (4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxy-3-methylcyclopentyl)-5,5-dimethylhexan-1-one?
The canonical SMILES for (4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxy-3-methylcyclopentyl)-5,5-dimethylhexan-1-one is CC1(O)CCC(C(=O)CC[C@H](c2c(F)ccc(Cl)c2F)C(C)(C)C)C1.
What is the InChIKey of (4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxy-3-methylcyclopentyl)-5,5-dimethylhexan-1-one?
The InChIKey is NOVSQMFBZFJFQB-DAIAYTDJSA-N. The full InChI is InChI=1S/C20H27ClF2O2/c1-19(2,3)13(17-15(22)7-6-14(21)18(17)23)5-8-16(24)12-9-10-20(4,25)11-12/h6-7,12-13,25H,5,8-11H2,1-4H3/t12?,13-,20?/m1/s1.
What are the key properties of (4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxy-3-methylcyclopentyl)-5,5-dimethylhexan-1-one?
(4S)-4-(3-chloro-2,6-difluorophenyl)-1-(3-hydroxy-3-methylcyclopentyl)-5,5-dimethylhexan-1-one has a molecular weight of 372.88 g/mol, XLogP of 5.65, 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-hydroxy-3-methylcyclopentyl)-5,5-dimethylhexan-1-one is sourced from PubChem (CID 170579716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).