4,4,4-trifluoro-1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]butan-1-one

C17H21F4NO — CID 95129018

IUPAC4,4,4-trifluoro-1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC[C@H](CCc2cccc(F)c2)C1
InChIInChI=1S/C17H21F4NO/c18-15-5-1-3-13(11-15)6-7-14-4-2-10-22(12-14)16(23)8-9-17(19,20)21/h1,3,5,11,14H,2,4,6-10,12H2/t14-/m1/s1
InChIKeyNKRVYYQHNDWJFY-CQSZACIVSA-N
MW331.35 g/mol
LogP4.34
Rot. Bonds5

About 4,4,4-trifluoro-1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]butan-1-one (PubChem CID 95129018) has the molecular formula C17H21F4NO and a molecular weight of 331.35 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]butan-1-one
PubChem CID95129018
Molecular FormulaC17H21F4NO
Molecular Weight331.35 g/mol
Exact Mass331.16
IUPAC Name4,4,4-trifluoro-1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC[C@H](CCc2cccc(F)c2)C1
InChIInChI=1S/C17H21F4NO/c18-15-5-1-3-13(11-15)6-7-14-4-2-10-22(12-14)16(23)8-9-17(19,20)21/h1,3,5,11,14H,2,4,6-10,12H2/t14-/m1/s1
InChIKeyNKRVYYQHNDWJFY-CQSZACIVSA-N
XLogP4.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 45196713
1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone
CID 95200233
1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone
CID 56743313
1-[3-[(3R)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 26328870
N-[2-[(3R)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 25485498
1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 25279991
1-[2-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 26327850
1-[4-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 26401825
2-amino-1-[(3S)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone
CID 95550375
(1-ethylpiperidin-4-yl)-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 42150617
2-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]acetic acid
CID 62690576
[(3R)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 25459016

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]butan-1-one (CID 95129018) is 4,4,4-trifluoro-1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CCC[C@H](CCc2cccc(F)c2)C1.
What is the InChIKey of 4,4,4-trifluoro-1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]butan-1-one?
The InChIKey is NKRVYYQHNDWJFY-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21F4NO/c18-15-5-1-3-13(11-15)6-7-14-4-2-10-22(12-14)16(23)8-9-17(19,20)21/h1,3,5,11,14H,2,4,6-10,12H2/t14-/m1/s1.
What are the key properties of 4,4,4-trifluoro-1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]butan-1-one has a molecular weight of 331.35 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 95129018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).