1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-prop-2-ynoxypropan-2-ol

C17H23FN2O2 — CID 3870393

IUPAC1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H23FN2O2/c1-2-11-22-14-17(21)13-20-9-7-19(8-10-20)12-15-3-5-16(18)6-4-15/h1,3-6,17,21H,7-14H2
InChIKeyNHRAZRGSZOVAFE-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.95
Rot. Bonds7

About 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-prop-2-ynoxypropan-2-ol

1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-prop-2-ynoxypropan-2-ol (PubChem CID 3870393) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-prop-2-ynoxypropan-2-ol
PubChem CID3870393
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C17H23FN2O2/c1-2-11-22-14-17(21)13-20-9-7-19(8-10-20)12-15-3-5-16(18)6-4-15/h1,3-6,17,21H,7-14H2
InChIKeyNHRAZRGSZOVAFE-UHFFFAOYSA-N
XLogP0.95
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-benzylpiperazin-1-yl)-3-prop-2-ynoxypropan-2-ol
CID 29124487
(2R)-1-[(2-fluorophenyl)methoxy]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 92752913
1-dodecoxy-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 13037800
1-(4-chlorophenoxy)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3859453
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]hex-5-en-2-ol
CID 3725440
(2R)-1-[(4-chlorophenyl)methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1364925
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 23940413
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 172660340
1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride
CID 21237584
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-prop-2-ynoxypropan-2-ol (CID 3870393) is 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-prop-2-ynoxypropan-2-ol is C#CCOCC(O)CN1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is NHRAZRGSZOVAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-2-11-22-14-17(21)13-20-9-7-19(8-10-20)12-15-3-5-16(18)6-4-15/h1,3-6,17,21H,7-14H2.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-prop-2-ynoxypropan-2-ol?
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 306.38 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 3870393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).