3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride

C16H22ClF3N2O — CID 120874023

IUPAC3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1.Cl
InChIInChI=1S/C16H21F3N2O.ClH/c1-11(20)10-15(22)21-8-6-13(7-9-21)12-2-4-14(5-3-12)16(17,18)19;/h2-5,11,13H,6-10,20H2,1H3;1H
InChIKeyQIBXTCSGUATEMT-UHFFFAOYSA-N
MW350.81 g/mol
LogP3.57
Rot. Bonds3

About 3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride

3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 120874023) has the molecular formula C16H22ClF3N2O and a molecular weight of 350.81 g/mol. Its IUPAC name is 3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride
PubChem CID120874023
Molecular FormulaC16H22ClF3N2O
Molecular Weight350.81 g/mol
Exact Mass350.14
IUPAC Name3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride
SMILESCC(N)CC(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1.Cl
InChIInChI=1S/C16H21F3N2O.ClH/c1-11(20)10-15(22)21-8-6-13(7-9-21)12-2-4-14(5-3-12)16(17,18)19;/h2-5,11,13H,6-10,20H2,1H3;1H
InChIKeyQIBXTCSGUATEMT-UHFFFAOYSA-N
XLogP3.57
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-[4-(4-hydroxyphenyl)piperidin-1-yl]butan-1-one
CID 119700717
2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]sulfanylacetic acid
CID 120551044
(2R,3R)-2-hydroxy-3-methyl-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butanamide
CID 162583231
3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one
CID 120872790
3-amino-1-[4-(2-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119775893
1-[4-(4-bromophenyl)piperidin-1-yl]-3-methylbutan-1-one
CID 71170432
3-amino-1-(4-naphthalen-1-ylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119760305
3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119833272
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119684234
[(2S,4S)-2-methylpiperidin-4-yl]-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;hydrochloride
CID 120641199
N-[1-(3-aminobutanoyl)piperidin-4-yl]-4-fluorobenzamide;hydrochloride
CID 119709967
3-amino-1-(4-benzoylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119699766

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride (CID 120874023) is 3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride is CC(N)CC(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1.Cl.
What is the InChIKey of 3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is QIBXTCSGUATEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O.ClH/c1-11(20)10-15(22)21-8-6-13(7-9-21)12-2-4-14(5-3-12)16(17,18)19;/h2-5,11,13H,6-10,20H2,1H3;1H.
What are the key properties of 3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride?
3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 350.81 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 120874023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).