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

C18H22FNO2 — CID 93164898

IUPAC(2S)-1-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(Cc1cccc(F)c1)Cc1ccco1
InChIInChI=1S/C18H22FNO2/c1-2-3-8-17(21)13-20(14-18-9-5-10-22-18)12-15-6-4-7-16(19)11-15/h2,4-7,9-11,17,21H,1,3,8,12-14H2/t17-/m0/s1
InChIKeyKHDBPAFIVKHNKQ-KRWDZBQOSA-N
MW303.38 g/mol
LogP3.75
Rot. Bonds9

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

(2S)-1-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol (PubChem CID 93164898) has the molecular formula C18H22FNO2 and a molecular weight of 303.38 g/mol. Its IUPAC name is (2S)-1-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol
PubChem CID93164898
Molecular FormulaC18H22FNO2
Molecular Weight303.38 g/mol
Exact Mass303.16
IUPAC Name(2S)-1-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(Cc1cccc(F)c1)Cc1ccco1
InChIInChI=1S/C18H22FNO2/c1-2-3-8-17(21)13-20(14-18-9-5-10-22-18)12-15-6-4-7-16(19)11-15/h2,4-7,9-11,17,21H,1,3,8,12-14H2/t17-/m0/s1
InChIKeyKHDBPAFIVKHNKQ-KRWDZBQOSA-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-[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol
CID 93164306
1-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 46007950
(2R)-1-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-3-phenylmethoxypropan-2-ol
CID 93164886
(2S)-1-(4-chlorophenoxy)-3-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]propan-2-ol
CID 35767703
1-[benzyl(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 24713252
1-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]hex-5-en-2-ol
CID 46007568
1-[(3-methylphenyl)methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 46007409
(2R)-1-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93164063
(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol
CID 93162945
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2-fluorophenyl)methyl]amino]hex-5-en-2-ol
CID 93164394
1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]hex-5-en-2-ol
CID 24713530
(2R)-1-[(2,4-difluorophenyl)methyl-(furan-2-ylmethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93164792

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol?
The IUPAC name of (2S)-1-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol (CID 93164898) is (2S)-1-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol.
What is the SMILES notation for (2S)-1-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol?
The canonical SMILES for (2S)-1-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol is C=CCC[C@H](O)CN(Cc1cccc(F)c1)Cc1ccco1.
What is the InChIKey of (2S)-1-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol?
The InChIKey is KHDBPAFIVKHNKQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22FNO2/c1-2-3-8-17(21)13-20(14-18-9-5-10-22-18)12-15-6-4-7-16(19)11-15/h2,4-7,9-11,17,21H,1,3,8,12-14H2/t17-/m0/s1.
What are the key properties of (2S)-1-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol?
(2S)-1-[(3-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-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol is sourced from PubChem (CID 93164898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).