1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]hex-5-en-2-ol

C18H22FNOS — CID 46007301

IUPAC1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1ccc(F)cc1)Cc1ccsc1
InChIInChI=1S/C18H22FNOS/c1-2-3-4-18(21)13-20(12-16-9-10-22-14-16)11-15-5-7-17(19)8-6-15/h2,5-10,14,18,21H,1,3-4,11-13H2
InChIKeyYYGMQYSVMWUUSQ-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.22
Rot. Bonds9

About 1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]hex-5-en-2-ol

1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]hex-5-en-2-ol (PubChem CID 46007301) has the molecular formula C18H22FNOS and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]hex-5-en-2-ol.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]hex-5-en-2-ol
PubChem CID46007301
Molecular FormulaC18H22FNOS
Molecular Weight319.45 g/mol
Exact Mass319.14
IUPAC Name1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1ccc(F)cc1)Cc1ccsc1
InChIInChI=1S/C18H22FNOS/c1-2-3-4-18(21)13-20(12-16-9-10-22-14-16)11-15-5-7-17(19)8-6-15/h2,5-10,14,18,21H,1,3-4,11-13H2
InChIKeyYYGMQYSVMWUUSQ-UHFFFAOYSA-N
XLogP4.22
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-Benzyl-4-(2-thienylmethyl)-2-piperazinyl]ethanol
CID 16192245
N-(tert-butylperoxymethyl)-1-phenyl-N-(thiophen-2-ylmethyl)methanamine
CID 44312355
Ethanol, 2-(ethyl((5-fluorobenzo(b)thien-3-yl)methyl)amino)-, hydrochloride
CID 204558
Ethanol, 2-(benzyl((5-fluorobenzo(b)thien-3-yl)methyl)amino)-, hydrochloride
CID 205152
1,1,1-Trifluoro-3-[(4-thiophen-2-ylphenyl)methylamino]propan-2-ol
CID 2738524
2-[2-Hydroxyethyl-(2-phenyl-2-thiophen-2-ylethyl)amino]ethanol
CID 13822823
2-[Benzyl(3-thienylmethyl)amino]ethanol
CID 23910978
2-[4-(3,5-Difluorobenzyl)-1-(2-thienylmethyl)-2-piperazinyl]ethanol
CID 45171016
2-{[[1-(Hydroxymethyl)propyl](3-thienylmethyl)amino]methyl}benzonitrile
CID 46991635
3-[[2-Hydroxyethyl(thiophen-3-ylmethyl)amino]methyl]benzonitrile
CID 53567852
1-(Dibenzylamino)-3-phenylsulfanylpropan-2-ol
CID 70690596
1-(Dibenzylamino)-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 70690597

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]hex-5-en-2-ol?
The IUPAC name of 1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]hex-5-en-2-ol (CID 46007301) is 1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]hex-5-en-2-ol.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]hex-5-en-2-ol?
The canonical SMILES for 1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]hex-5-en-2-ol is C=CCCC(O)CN(Cc1ccc(F)cc1)Cc1ccsc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]hex-5-en-2-ol?
The InChIKey is YYGMQYSVMWUUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNOS/c1-2-3-4-18(21)13-20(12-16-9-10-22-14-16)11-15-5-7-17(19)8-6-15/h2,5-10,14,18,21H,1,3-4,11-13H2.
What are the key properties of 1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]hex-5-en-2-ol?
1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]hex-5-en-2-ol has a molecular weight of 319.45 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl-(thiophen-3-ylmethyl)amino]hex-5-en-2-ol is sourced from PubChem (CID 46007301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).