1-(2,2-difluoroethyl)-N-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-amine

C17H22F2N2O — CID 86777616

IUPAC1-(2,2-difluoroethyl)-N-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-amine
SMILESC#CCOc1ccc(CNC2CCN(CC(F)F)CC2)cc1
InChIInChI=1S/C17H22F2N2O/c1-2-11-22-16-5-3-14(4-6-16)12-20-15-7-9-21(10-8-15)13-17(18)19/h1,3-6,15,17,20H,7-13H2
InChIKeyPXZVMMJQEDYEPL-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.52
Rot. Bonds7

About 1-(2,2-difluoroethyl)-N-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-amine

1-(2,2-difluoroethyl)-N-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-amine (PubChem CID 86777616) has the molecular formula C17H22F2N2O and a molecular weight of 308.37 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-amine
PubChem CID86777616
Molecular FormulaC17H22F2N2O
Molecular Weight308.37 g/mol
Exact Mass308.17
IUPAC Name1-(2,2-difluoroethyl)-N-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-amine
SMILESC#CCOc1ccc(CNC2CCN(CC(F)F)CC2)cc1
InChIInChI=1S/C17H22F2N2O/c1-2-11-22-16-5-3-14(4-6-16)12-20-15-7-9-21(10-8-15)13-17(18)19/h1,3-6,15,17,20H,7-13H2
InChIKeyPXZVMMJQEDYEPL-UHFFFAOYSA-N
XLogP2.52
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-1-ethylpiperidin-4-amine
CID 60657865
1-prop-2-ynyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 62881993
1-cyclopropyl-N-[[4-(difluoromethoxy)phenyl]methyl]piperidin-4-amine
CID 43234150
N-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine
CID 94074251
N-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 62454139
N-methyl-1-(4-prop-2-ynoxyphenyl)methanamine
CID 60809338
N-[(4-ethoxyphenyl)methyl]-1-methylpyrrolidin-3-amine
CID 54950112
N-[[4-(4-ethoxyphenyl)phenyl]methyl]cyclopropanamine
CID 61025702
N-[(4-ethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17331532
N-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]cyclopropanamine
CID 62439588
3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 49137205
1-propyl-N-[(2-prop-2-ynoxyphenyl)methyl]piperidin-4-amine
CID 28718379

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-amine?
The IUPAC name of 1-(2,2-difluoroethyl)-N-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-amine (CID 86777616) is 1-(2,2-difluoroethyl)-N-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-amine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-amine?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-amine is C#CCOc1ccc(CNC2CCN(CC(F)F)CC2)cc1.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-amine?
The InChIKey is PXZVMMJQEDYEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O/c1-2-11-22-16-5-3-14(4-6-16)12-20-15-7-9-21(10-8-15)13-17(18)19/h1,3-6,15,17,20H,7-13H2.
What are the key properties of 1-(2,2-difluoroethyl)-N-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-amine?
1-(2,2-difluoroethyl)-N-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-amine has a molecular weight of 308.37 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 86777616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).