[4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride

C16H21ClF4N2O2 — CID 86778691

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)c2cccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C16H20F4N2O2.ClH/c17-14-12(3-1-4-13(14)16(18,19)20)15(23)22-8-5-11(6-9-22)24-10-2-7-21;/h1,3-4,11H,2,5-10,21H2;1H
InChIKeyHVGRGUWKXMTWAT-UHFFFAOYSA-N
MW384.80 g/mol
LogP3.24
Rot. Bonds5

About [4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride

[4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride (PubChem CID 86778691) has the molecular formula C16H21ClF4N2O2 and a molecular weight of 384.80 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
PubChem CID86778691
Molecular FormulaC16H21ClF4N2O2
Molecular Weight384.80 g/mol
Exact Mass384.12
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)c2cccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C16H20F4N2O2.ClH/c17-14-12(3-1-4-13(14)16(18,19)20)15(23)22-8-5-11(6-9-22)24-10-2-7-21;/h1,3-4,11H,2,5-10,21H2;1H
InChIKeyHVGRGUWKXMTWAT-UHFFFAOYSA-N
XLogP3.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.80
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-3-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 79885733
tetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91742573
tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91741958
[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107098277
[2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103532722
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 119661915
ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730817
[4-(ethylaminomethyl)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 84587279
[4-(3-aminopropoxy)piperidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 107677184
[4-(3-aminopropoxy)piperidin-1-yl]-(2-phenoxyphenyl)methanone;hydrochloride
CID 119662357
[4-(3-aminopropoxy)piperidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 119662118
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119664312

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride (CID 86778691) is [4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride is Cl.NCCCOC1CCN(C(=O)c2cccc(C(F)(F)F)c2F)CC1.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride?
The InChIKey is HVGRGUWKXMTWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F4N2O2.ClH/c17-14-12(3-1-4-13(14)16(18,19)20)15(23)22-8-5-11(6-9-22)24-10-2-7-21;/h1,3-4,11H,2,5-10,21H2;1H.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride?
[4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride has a molecular weight of 384.80 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 86778691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).