3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine

C15H22ClFN2O — CID 114851329

IUPAC3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C15H22ClFN2O/c16-13-3-2-12(15(17)10-13)11-19-7-4-14(5-8-19)20-9-1-6-18/h2-3,10,14H,1,4-9,11,18H2
InChIKeyTWWJWRWJFKUQMW-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.81
Rot. Bonds6

About 3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine

3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine (PubChem CID 114851329) has the molecular formula C15H22ClFN2O and a molecular weight of 300.81 g/mol. Its IUPAC name is 3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine
PubChem CID114851329
Molecular FormulaC15H22ClFN2O
Molecular Weight300.81 g/mol
Exact Mass300.14
IUPAC Name3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C15H22ClFN2O/c16-13-3-2-12(15(17)10-13)11-19-7-4-14(5-8-19)20-9-1-6-18/h2-3,10,14H,1,4-9,11,18H2
InChIKeyTWWJWRWJFKUQMW-UHFFFAOYSA-N
XLogP2.81
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.81
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-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxyethanol
CID 114858092
3-[1-[(2-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 81490932
4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile
CID 79736873
4-(2-bromoethoxy)-1-[(5-chloro-2-fluorophenyl)methyl]piperidine
CID 103050043
3-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79732218
3-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79733104
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 114858032
1-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]ethanamine
CID 114851225
3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79732606
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 119661511
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone;hydrochloride
CID 119661510
4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]benzonitrile
CID 79732133

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine?
The IUPAC name of 3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine (CID 114851329) is 3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine?
The canonical SMILES for 3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine is NCCCOC1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine?
The InChIKey is TWWJWRWJFKUQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2O/c16-13-3-2-12(15(17)10-13)11-19-7-4-14(5-8-19)20-9-1-6-18/h2-3,10,14H,1,4-9,11,18H2.
What are the key properties of 3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine?
3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine has a molecular weight of 300.81 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine is sourced from PubChem (CID 114851329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).