(3S)-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one

C23H27F3O2 — CID 163520243

IUPAC(3S)-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one
SMILESCc1ccc(C(=O)C[C@H](C)c2ccc(OCCCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H27F3O2/c1-17-6-8-20(9-7-17)22(27)16-18(2)19-10-12-21(13-11-19)28-15-5-3-4-14-23(24,25)26/h6-13,18H,3-5,14-16H2,1-2H3/t18-/m0/s1
InChIKeyDKEQOGVQAUJGHR-SFHVURJKSA-N
MW392.46 g/mol
LogP6.87
Rot. Bonds10

About (3S)-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one

(3S)-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one (PubChem CID 163520243) has the molecular formula C23H27F3O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is (3S)-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one.

Molecular Properties

Compound Name(3S)-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one
PubChem CID163520243
Molecular FormulaC23H27F3O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name(3S)-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one
SMILESCc1ccc(C(=O)C[C@H](C)c2ccc(OCCCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C23H27F3O2/c1-17-6-8-20(9-7-17)22(27)16-18(2)19-10-12-21(13-11-19)28-15-5-3-4-14-23(24,25)26/h6-13,18H,3-5,14-16H2,1-2H3/t18-/m0/s1
InChIKeyDKEQOGVQAUJGHR-SFHVURJKSA-N
XLogP6.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one
CID 86685860
3-(4-aminophenyl)-1-(4-methylphenyl)butan-1-one
CID 116612692
N-hydroxy-4-(11,11,11-trifluoroundecoxy)benzamide
CID 162621629
1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one
CID 105123323
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823
1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one
CID 58149715
4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid
CID 146939193
11-(4-methylphenoxy)undecan-1-ol
CID 67541960
ethyl 3-[4-[2-[4-(5,5,5-trifluoropentoxy)phenyl]acetyl]phenyl]prop-2-enoate
CID 76774089
6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid
CID 107668766
4-butan-2-ylphenol;4-butoxybenzoic acid;4-butoxyphenol;4-decoxybenzoic acid;4-heptoxybenzoic acid;4-propoxybenzoic acid
CID 158403719

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one?
The IUPAC name of (3S)-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one (CID 163520243) is (3S)-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one.
What is the SMILES notation for (3S)-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one?
The canonical SMILES for (3S)-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one is Cc1ccc(C(=O)C[C@H](C)c2ccc(OCCCCCC(F)(F)F)cc2)cc1.
What is the InChIKey of (3S)-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one?
The InChIKey is DKEQOGVQAUJGHR-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27F3O2/c1-17-6-8-20(9-7-17)22(27)16-18(2)19-10-12-21(13-11-19)28-15-5-3-4-14-23(24,25)26/h6-13,18H,3-5,14-16H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one?
(3S)-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one has a molecular weight of 392.46 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one is sourced from PubChem (CID 163520243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).