(E)-2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(methoxymethyl)but-3-en-1-ol

C20H30F3NO3 — CID 143486195

IUPAC(E)-2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(methoxymethyl)but-3-en-1-ol
SMILESCCCCCCCOc1ccc(/C=C/C(N)(CO)COC)cc1C(F)(F)F
InChIInChI=1S/C20H30F3NO3/c1-3-4-5-6-7-12-27-18-9-8-16(13-17(18)20(21,22)23)10-11-19(24,14-25)15-26-2/h8-11,13,25H,3-7,12,14-15,24H2,1-2H3/b11-10+
InChIKeyUGGSAGLYHNACMO-ZHACJKMWSA-N
MW389.46 g/mol
LogP4.40
Rot. Bonds12

About (E)-2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(methoxymethyl)but-3-en-1-ol

(E)-2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(methoxymethyl)but-3-en-1-ol (PubChem CID 143486195) has the molecular formula C20H30F3NO3 and a molecular weight of 389.46 g/mol. Its IUPAC name is (E)-2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(methoxymethyl)but-3-en-1-ol.

Molecular Properties

Compound Name(E)-2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(methoxymethyl)but-3-en-1-ol
PubChem CID143486195
Molecular FormulaC20H30F3NO3
Molecular Weight389.46 g/mol
Exact Mass389.22
IUPAC Name(E)-2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(methoxymethyl)but-3-en-1-ol
SMILESCCCCCCCOc1ccc(/C=C/C(N)(CO)COC)cc1C(F)(F)F
InChIInChI=1S/C20H30F3NO3/c1-3-4-5-6-7-12-27-18-9-8-16(13-17(18)20(21,22)23)10-11-19(24,14-25)15-26-2/h8-11,13,25H,3-7,12,14-15,24H2,1-2H3/b11-10+
InChIKeyUGGSAGLYHNACMO-ZHACJKMWSA-N
XLogP4.40
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[(E)-2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethenyl]-1-(1-oxo-2,4-dioxa-1λ5-phosphabicyclo[1.1.0]butan-3-yl)propane-1,1,3-triol
CID 140537098
2-amino-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)but-3-en-1-ol
CID 77150659
4-pentoxy-3-(trifluoromethyl)benzaldehyde
CID 55218912
2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane
CID 143486219
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446
4-ethenyl-1-propoxy-2-(trifluoromethyl)benzene
CID 118268755
(2S)-2-amino-2-[5-[4-nonoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]propan-1-ol
CID 59384316
4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320609
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320520
4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
CID 63534406
tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol
CID 42624735
2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde
CID 87598389

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(methoxymethyl)but-3-en-1-ol?
The IUPAC name of (E)-2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(methoxymethyl)but-3-en-1-ol (CID 143486195) is (E)-2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(methoxymethyl)but-3-en-1-ol.
What is the SMILES notation for (E)-2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(methoxymethyl)but-3-en-1-ol?
The canonical SMILES for (E)-2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(methoxymethyl)but-3-en-1-ol is CCCCCCCOc1ccc(/C=C/C(N)(CO)COC)cc1C(F)(F)F.
What is the InChIKey of (E)-2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(methoxymethyl)but-3-en-1-ol?
The InChIKey is UGGSAGLYHNACMO-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H30F3NO3/c1-3-4-5-6-7-12-27-18-9-8-16(13-17(18)20(21,22)23)10-11-19(24,14-25)15-26-2/h8-11,13,25H,3-7,12,14-15,24H2,1-2H3/b11-10+.
What are the key properties of (E)-2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(methoxymethyl)but-3-en-1-ol?
(E)-2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(methoxymethyl)but-3-en-1-ol has a molecular weight of 389.46 g/mol, XLogP of 4.40, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-(methoxymethyl)but-3-en-1-ol is sourced from PubChem (CID 143486195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).