1-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol

C19H24FNO2S — CID 24713721

IUPAC1-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(Cc1ccc(F)cc1)Cc1ccc(C)s1
InChIInChI=1S/C19H24FNO2S/c1-3-10-23-14-18(22)12-21(13-19-9-4-15(2)24-19)11-16-5-7-17(20)8-6-16/h3-9,18,22H,1,10-14H2,2H3
InChIKeyACCKHOWODCWDGD-UHFFFAOYSA-N
MW349.47 g/mol
LogP3.76
Rot. Bonds10

About 1-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol

1-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 24713721) has the molecular formula C19H24FNO2S and a molecular weight of 349.47 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol
PubChem CID24713721
Molecular FormulaC19H24FNO2S
Molecular Weight349.47 g/mol
Exact Mass349.15
IUPAC Name1-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(Cc1ccc(F)cc1)Cc1ccc(C)s1
InChIInChI=1S/C19H24FNO2S/c1-3-10-23-14-18(22)12-21(13-19-9-4-15(2)24-19)11-16-5-7-17(20)8-6-16/h3-9,18,22H,1,10-14H2,2H3
InChIKeyACCKHOWODCWDGD-UHFFFAOYSA-N
XLogP3.76
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol (CID 24713721) is 1-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)CN(Cc1ccc(F)cc1)Cc1ccc(C)s1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is ACCKHOWODCWDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO2S/c1-3-10-23-14-18(22)12-21(13-19-9-4-15(2)24-19)11-16-5-7-17(20)8-6-16/h3-9,18,22H,1,10-14H2,2H3.
What are the key properties of 1-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
1-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 349.47 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 24713721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).