[3-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride

C14H18ClF3N2O — CID 119596663

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2cc(F)c(F)c(F)c2)C1.Cl
InChIInChI=1S/C14H17F3N2O.ClH/c1-8(18)9-3-2-4-19(7-9)14(20)10-5-11(15)13(17)12(16)6-10;/h5-6,8-9H,2-4,7,18H2,1H3;1H
InChIKeyLPOMJIRISACVOA-UHFFFAOYSA-N
MW322.76 g/mol
LogP2.73
Rot. Bonds2

About [3-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride (PubChem CID 119596663) has the molecular formula C14H18ClF3N2O and a molecular weight of 322.76 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride
PubChem CID119596663
Molecular FormulaC14H18ClF3N2O
Molecular Weight322.76 g/mol
Exact Mass322.11
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2cc(F)c(F)c(F)c2)C1.Cl
InChIInChI=1S/C14H17F3N2O.ClH/c1-8(18)9-3-2-4-19(7-9)14(20)10-5-11(15)13(17)12(16)6-10;/h5-6,8-9H,2-4,7,18H2,1H3;1H
InChIKeyLPOMJIRISACVOA-UHFFFAOYSA-N
XLogP2.73
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone;hydrochloride
CID 119595025
[3-(1-aminoethyl)piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119594442
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone
CID 124592263
[3-(1-aminoethyl)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119592720
[3-(1-aminoethyl)piperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879665
[3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
CID 86813854
[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride
CID 119594735
[3-(1-aminoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone;hydrochloride
CID 119593124
[3-(1-aminoethyl)piperidin-1-yl]-(4-iodophenyl)methanone;hydrochloride
CID 119592641
3-[3-(1-aminoethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119595557
[3-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone;hydrochloride
CID 119593064
(3-methoxypiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 103644623

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride (CID 119596663) is [3-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride is CC(N)C1CCCN(C(=O)c2cc(F)c(F)c(F)c2)C1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride?
The InChIKey is LPOMJIRISACVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O.ClH/c1-8(18)9-3-2-4-19(7-9)14(20)10-5-11(15)13(17)12(16)6-10;/h5-6,8-9H,2-4,7,18H2,1H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride has a molecular weight of 322.76 g/mol, XLogP of 2.73, 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]-(3,4,5-trifluorophenyl)methanone;hydrochloride is sourced from PubChem (CID 119596663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).