[3-(aminomethyl)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride

C14H17ClF4N2O — CID 119464998

IUPAC[3-(aminomethyl)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCl.NCC1CCCN(C(=O)c2cccc(C(F)(F)F)c2F)C1
InChIInChI=1S/C14H16F4N2O.ClH/c15-12-10(4-1-5-11(12)14(16,17)18)13(21)20-6-2-3-9(7-19)8-20;/h1,4-5,9H,2-3,6-8,19H2;1H
InChIKeyDSPANJCPMKHKDR-UHFFFAOYSA-N
MW340.75 g/mol
LogP3.08
Rot. Bonds2

About [3-(aminomethyl)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride

[3-(aminomethyl)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride (PubChem CID 119464998) has the molecular formula C14H17ClF4N2O and a molecular weight of 340.75 g/mol. Its IUPAC name is [3-(aminomethyl)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
PubChem CID119464998
Molecular FormulaC14H17ClF4N2O
Molecular Weight340.75 g/mol
Exact Mass340.10
IUPAC Name[3-(aminomethyl)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCl.NCC1CCCN(C(=O)c2cccc(C(F)(F)F)c2F)C1
InChIInChI=1S/C14H16F4N2O.ClH/c15-12-10(4-1-5-11(12)14(16,17)18)13(21)20-6-2-3-9(7-19)8-20;/h1,4-5,9H,2-3,6-8,19H2;1H
InChIKeyDSPANJCPMKHKDR-UHFFFAOYSA-N
XLogP3.08
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.75
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 99848583
[3-(aminomethyl)piperidin-1-yl]-(2,3-dichlorophenyl)methanone;hydrochloride
CID 119464789
[3-(aminomethyl)piperidin-1-yl]-quinoxalin-5-ylmethanone
CID 104614000
[2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119597192
[3-(aminomethyl)piperidin-1-yl]-quinolin-8-ylmethanone;dihydrochloride
CID 119464977
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-2-fluorophenyl)methanone
CID 81264813
[2-fluoro-3-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 79885733
[3-(aminomethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79217119
[3-(aminomethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone;hydrochloride
CID 119465009
[4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 86778691
[3-(aminomethyl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone;hydrochloride
CID 71644537
[2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103532722

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride (CID 119464998) is [3-(aminomethyl)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride is Cl.NCC1CCCN(C(=O)c2cccc(C(F)(F)F)c2F)C1.
What is the InChIKey of [3-(aminomethyl)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride?
The InChIKey is DSPANJCPMKHKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O.ClH/c15-12-10(4-1-5-11(12)14(16,17)18)13(21)20-6-2-3-9(7-19)8-20;/h1,4-5,9H,2-3,6-8,19H2;1H.
What are the key properties of [3-(aminomethyl)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride?
[3-(aminomethyl)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride has a molecular weight of 340.75 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119464998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).