(2S)-1-[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol

C18H22FNO2 — CID 93164306

IUPAC(2S)-1-[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(Cc1ccco1)Cc1ccccc1F
InChIInChI=1S/C18H22FNO2/c1-2-3-8-16(21)13-20(14-17-9-6-11-22-17)12-15-7-4-5-10-18(15)19/h2,4-7,9-11,16,21H,1,3,8,12-14H2/t16-/m0/s1
InChIKeyAOADBSKWDXMIFO-INIZCTEOSA-N
MW303.38 g/mol
LogP3.75
Rot. Bonds9

About (2S)-1-[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol

(2S)-1-[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol (PubChem CID 93164306) has the molecular formula C18H22FNO2 and a molecular weight of 303.38 g/mol. Its IUPAC name is (2S)-1-[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol
PubChem CID93164306
Molecular FormulaC18H22FNO2
Molecular Weight303.38 g/mol
Exact Mass303.16
IUPAC Name(2S)-1-[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(Cc1ccco1)Cc1ccccc1F
InChIInChI=1S/C18H22FNO2/c1-2-3-8-16(21)13-20(14-17-9-6-11-22-17)12-15-7-4-5-10-18(15)19/h2,4-7,9-11,16,21H,1,3,8,12-14H2/t16-/m0/s1
InChIKeyAOADBSKWDXMIFO-INIZCTEOSA-N
XLogP3.75
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.75
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

(2S)-1-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol
CID 93164898
(2R)-1-[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93164298
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol
CID 93164394
(2S)-1-[(2-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]hex-5-en-2-ol
CID 93160699
1-[benzyl(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 24713252
(2R)-1-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]hex-5-en-2-ol
CID 93220013
2-[[[2-(4-fluorophenyl)-2-hydroxyethyl]-(furan-2-ylmethyl)amino]methyl]phenol
CID 111113377
(2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]hex-5-en-2-ol
CID 7296045
(2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol
CID 93224488
(2R)-1-[(2,4-difluorophenyl)methyl-(furan-2-ylmethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93164792
1-[ethyl(furan-2-ylmethyl)amino]butan-2-ol
CID 61423764
1-[(2-fluorophenyl)methylamino]hex-5-en-2-ol
CID 122660658

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol?
The IUPAC name of (2S)-1-[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol (CID 93164306) is (2S)-1-[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol.
What is the SMILES notation for (2S)-1-[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol?
The canonical SMILES for (2S)-1-[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol is C=CCC[C@H](O)CN(Cc1ccco1)Cc1ccccc1F.
What is the InChIKey of (2S)-1-[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol?
The InChIKey is AOADBSKWDXMIFO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22FNO2/c1-2-3-8-16(21)13-20(14-17-9-6-11-22-17)12-15-7-4-5-10-18(15)19/h2,4-7,9-11,16,21H,1,3,8,12-14H2/t16-/m0/s1.
What are the key properties of (2S)-1-[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol?
(2S)-1-[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol has a molecular weight of 303.38 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol is sourced from PubChem (CID 93164306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).