1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol

C18H20FNO2S — CID 24713200

IUPAC1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1ccc(F)cc1)Cc1ccsc1
InChIInChI=1S/C18H20FNO2S/c1-2-8-22-13-18(21)12-20(11-16-7-9-23-14-16)10-15-3-5-17(19)6-4-15/h1,3-7,9,14,18,21H,8,10-13H2
InChIKeyQXPGZTORXNQULJ-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.90
Rot. Bonds9

About 1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol

1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 24713200) has the molecular formula C18H20FNO2S and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID24713200
Molecular FormulaC18H20FNO2S
Molecular Weight333.43 g/mol
Exact Mass333.12
IUPAC Name1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1ccc(F)cc1)Cc1ccsc1
InChIInChI=1S/C18H20FNO2S/c1-2-8-22-13-18(21)12-20(11-16-7-9-23-14-16)10-15-3-5-17(19)6-4-15/h1,3-7,9,14,18,21H,8,10-13H2
InChIKeyQXPGZTORXNQULJ-UHFFFAOYSA-N
XLogP2.90
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of 1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol (CID 24713200) is 1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for 1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol is C#CCOCC(O)CN(Cc1ccc(F)cc1)Cc1ccsc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is QXPGZTORXNQULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2S/c1-2-8-22-13-18(21)12-20(11-16-7-9-23-14-16)10-15-3-5-17(19)6-4-15/h1,3-7,9,14,18,21H,8,10-13H2.
What are the key properties of 1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol?
1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 333.43 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 24713200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).