[3-(2-aminoethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone;hydrochloride

C14H18ClF3N2O — CID 120727748

IUPAC[3-(2-aminoethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone;hydrochloride
SMILESCl.NCCC1CCCN(C(=O)c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C14H17F3N2O.ClH/c15-11-4-3-10(12(16)13(11)17)14(20)19-7-1-2-9(8-19)5-6-18;/h3-4,9H,1-2,5-8,18H2;1H
InChIKeyNQLIQNYGXYSYIE-UHFFFAOYSA-N
MW322.76 g/mol
LogP2.73
Rot. Bonds3

About [3-(2-aminoethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone;hydrochloride

[3-(2-aminoethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone;hydrochloride (PubChem CID 120727748) has the molecular formula C14H18ClF3N2O and a molecular weight of 322.76 g/mol. Its IUPAC name is [3-(2-aminoethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(2-aminoethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone;hydrochloride
PubChem CID120727748
Molecular FormulaC14H18ClF3N2O
Molecular Weight322.76 g/mol
Exact Mass322.11
IUPAC Name[3-(2-aminoethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone;hydrochloride
SMILESCl.NCCC1CCCN(C(=O)c2ccc(F)c(F)c2F)C1
InChIInChI=1S/C14H17F3N2O.ClH/c15-11-4-3-10(12(16)13(11)17)14(20)19-7-1-2-9(8-19)5-6-18;/h3-4,9H,1-2,5-8,18H2;1H
InChIKeyNQLIQNYGXYSYIE-UHFFFAOYSA-N
XLogP2.73
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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-(2-aminoethyl)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
CID 120727383
[(3R)-3-(2-aminoethyl)piperidin-1-yl]-[2-(2-fluorophenyl)phenyl]methanone
CID 28766858
[3-(2-aminoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone;hydrochloride
CID 120727536
[3-(2-aminoethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 63766318
[3-(2-aminoethyl)piperidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 102884020
[3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63765748
[3-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
CID 120727640
1-(2,3,4-trifluorobenzoyl)piperidine-3-carbothioamide
CID 79749646
[3-(2-aminoethyl)piperidin-1-yl]-(4-chloro-2,5-difluorophenyl)methanone
CID 82771490
[3-(aminomethyl)piperidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119464843
3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 146109373
(4-aminopiperidin-1-yl)-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119374876

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone;hydrochloride?
The IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone;hydrochloride (CID 120727748) is [3-(2-aminoethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(2-aminoethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone;hydrochloride?
The canonical SMILES for [3-(2-aminoethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone;hydrochloride is Cl.NCCC1CCCN(C(=O)c2ccc(F)c(F)c2F)C1.
What is the InChIKey of [3-(2-aminoethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone;hydrochloride?
The InChIKey is NQLIQNYGXYSYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O.ClH/c15-11-4-3-10(12(16)13(11)17)14(20)19-7-1-2-9(8-19)5-6-18;/h3-4,9H,1-2,5-8,18H2;1H.
What are the key properties of [3-(2-aminoethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone;hydrochloride?
[3-(2-aminoethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone;hydrochloride has a molecular weight of 322.76 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone;hydrochloride is sourced from PubChem (CID 120727748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).