[3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride

C16H19ClF6N2O — CID 119594442

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.Cl
InChIInChI=1S/C16H18F6N2O.ClH/c1-9(23)10-3-2-4-24(8-10)14(25)11-5-12(15(17,18)19)7-13(6-11)16(20,21)22;/h5-7,9-10H,2-4,8,23H2,1H3;1H
InChIKeyPBCOMGMMAYARMV-UHFFFAOYSA-N
MW404.78 g/mol
LogP4.35
Rot. Bonds2

About [3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride (PubChem CID 119594442) has the molecular formula C16H19ClF6N2O and a molecular weight of 404.78 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride
PubChem CID119594442
Molecular FormulaC16H19ClF6N2O
Molecular Weight404.78 g/mol
Exact Mass404.11
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.Cl
InChIInChI=1S/C16H18F6N2O.ClH/c1-9(23)10-3-2-4-24(8-10)14(25)11-5-12(15(17,18)19)7-13(6-11)16(20,21)22;/h5-7,9-10H,2-4,8,23H2,1H3;1H
InChIKeyPBCOMGMMAYARMV-UHFFFAOYSA-N
XLogP4.35
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119596663
[3-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
CID 119593899
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 100639344
[3-(1-aminoethyl)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119592720
[3-(1-aminoethyl)piperidin-1-yl]-(4-iodophenyl)methanone;hydrochloride
CID 119592641
[3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 119594333
3-[3-(1-aminoethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119595557
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 124690087
[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride
CID 119594735
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 125119581
[3-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone
CID 119594454
[3-(1-aminoethyl)piperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879665

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride (CID 119594442) is [3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride is CC(N)C1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride?
The InChIKey is PBCOMGMMAYARMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6N2O.ClH/c1-9(23)10-3-2-4-24(8-10)14(25)11-5-12(15(17,18)19)7-13(6-11)16(20,21)22;/h5-7,9-10H,2-4,8,23H2,1H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride has a molecular weight of 404.78 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119594442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).