(3S)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-[5-(2-oxopropyl)furan-2-yl]butan-1-one

C17H14ClF3O3 — CID 132582079

IUPAC(3S)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-[5-(2-oxopropyl)furan-2-yl]butan-1-one
SMILESCC(=O)Cc1ccc([C@H](CC(=O)c2ccc(Cl)cc2)C(F)(F)F)o1
InChIInChI=1S/C17H14ClF3O3/c1-10(22)8-13-6-7-16(24-13)14(17(19,20)21)9-15(23)11-2-4-12(18)5-3-11/h2-7,14H,8-9H2,1H3/t14-/m0/s1
InChIKeyAGMKZAFYQLJGPN-AWEZNQCLSA-N
MW358.74 g/mol
LogP4.98
Rot. Bonds6

About (3S)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-[5-(2-oxopropyl)furan-2-yl]butan-1-one

(3S)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-[5-(2-oxopropyl)furan-2-yl]butan-1-one (PubChem CID 132582079) has the molecular formula C17H14ClF3O3 and a molecular weight of 358.74 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-[5-(2-oxopropyl)furan-2-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-[5-(2-oxopropyl)furan-2-yl]butan-1-one
PubChem CID132582079
Molecular FormulaC17H14ClF3O3
Molecular Weight358.74 g/mol
Exact Mass358.06
IUPAC Name(3S)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-[5-(2-oxopropyl)furan-2-yl]butan-1-one
SMILESCC(=O)Cc1ccc([C@H](CC(=O)c2ccc(Cl)cc2)C(F)(F)F)o1
InChIInChI=1S/C17H14ClF3O3/c1-10(22)8-13-6-7-16(24-13)14(17(19,20)21)9-15(23)11-2-4-12(18)5-3-11/h2-7,14H,8-9H2,1H3/t14-/m0/s1
InChIKeyAGMKZAFYQLJGPN-AWEZNQCLSA-N
XLogP4.98
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.74
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]furan-2-yl]propan-2-one
CID 44551337
1-[5-[2-(4-methylphenyl)-2-oxoethyl]furan-2-yl]propan-2-one
CID 44551230
1-(5-chlorofuran-2-yl)propan-2-one
CID 82652120
(3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione
CID 46242276
(3S)-1-(4-chlorophenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one
CID 162539733
1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione
CID 66572947
1-(4-chlorophenyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone
CID 102722486
1-(4-chlorophenyl)-3-methyl-4-trimethylsilylbutan-1-one
CID 101447397
4-chlorobenzoic acid;fluoromethane
CID 174932068
1-(4-chlorophenyl)-3-hydroxy-3-iodopropan-1-one
CID 134357964
(3S)-5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pent-4-yn-1-one
CID 162539740
(2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate
CID 7010070

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-[5-(2-oxopropyl)furan-2-yl]butan-1-one?
The IUPAC name of (3S)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-[5-(2-oxopropyl)furan-2-yl]butan-1-one (CID 132582079) is (3S)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-[5-(2-oxopropyl)furan-2-yl]butan-1-one.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-[5-(2-oxopropyl)furan-2-yl]butan-1-one?
The canonical SMILES for (3S)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-[5-(2-oxopropyl)furan-2-yl]butan-1-one is CC(=O)Cc1ccc([C@H](CC(=O)c2ccc(Cl)cc2)C(F)(F)F)o1.
What is the InChIKey of (3S)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-[5-(2-oxopropyl)furan-2-yl]butan-1-one?
The InChIKey is AGMKZAFYQLJGPN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14ClF3O3/c1-10(22)8-13-6-7-16(24-13)14(17(19,20)21)9-15(23)11-2-4-12(18)5-3-11/h2-7,14H,8-9H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-[5-(2-oxopropyl)furan-2-yl]butan-1-one?
(3S)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-[5-(2-oxopropyl)furan-2-yl]butan-1-one has a molecular weight of 358.74 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)-4,4,4-trifluoro-3-[5-(2-oxopropyl)furan-2-yl]butan-1-one is sourced from PubChem (CID 132582079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).