(Z)-2-(aminomethyl)-4-(7,8-dihydrophenanthren-2-yl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-ol;ethane

C23H28F3NO2 — CID 142283886

IUPAC(Z)-2-(aminomethyl)-4-(7,8-dihydrophenanthren-2-yl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-ol;ethane
SMILESCC.CCO/C(=C\C(O)(CN)C(F)(F)F)c1ccc2c3c(ccc2c1)CCC=C3
InChIInChI=1S/C21H22F3NO2.C2H6/c1-2-27-19(12-20(26,13-25)21(22,23)24)16-9-10-18-15(11-16)8-7-14-5-3-4-6-17(14)18;1-2/h4,6-12,26H,2-3,5,13,25H2,1H3;1-2H3/b19-12-;
InChIKeyGHCCHSZOLKBRHK-JHMJKTBASA-N
MW407.48 g/mol
LogP5.45
Rot. Bonds5

About (Z)-2-(aminomethyl)-4-(7,8-dihydrophenanthren-2-yl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-ol;ethane

(Z)-2-(aminomethyl)-4-(7,8-dihydrophenanthren-2-yl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-ol;ethane (PubChem CID 142283886) has the molecular formula C23H28F3NO2 and a molecular weight of 407.48 g/mol. Its IUPAC name is (Z)-2-(aminomethyl)-4-(7,8-dihydrophenanthren-2-yl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-ol;ethane.

Molecular Properties

Compound Name(Z)-2-(aminomethyl)-4-(7,8-dihydrophenanthren-2-yl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-ol;ethane
PubChem CID142283886
Molecular FormulaC23H28F3NO2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name(Z)-2-(aminomethyl)-4-(7,8-dihydrophenanthren-2-yl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-ol;ethane
SMILESCC.CCO/C(=C\C(O)(CN)C(F)(F)F)c1ccc2c3c(ccc2c1)CCC=C3
InChIInChI=1S/C21H22F3NO2.C2H6/c1-2-27-19(12-20(26,13-25)21(22,23)24)16-9-10-18-15(11-16)8-7-14-5-3-4-6-17(14)18;1-2/h4,6-12,26H,2-3,5,13,25H2,1H3;1-2H3/b19-12-;
InChIKeyGHCCHSZOLKBRHK-JHMJKTBASA-N
XLogP5.45
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1,2-dihydrophenanthrene;methane
CID 142233557
CID 175958969
CID 175958969
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CID 129174545
ethane;2,3,6,7-tetrahydro-1H-cyclopenta[a]naphthalene
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1-ethyl-5,6-dihydroisoquinoline
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CID 90741488
N-(5,6-dihydronaphthalen-1-yl)formamide;propan-1-amine
CID 145021388
ethyl (2Z)-2-cyclopent-2-en-1-ylideneacetate
CID 100915325
[1-[2-[4-[4-(4-butylcyclohexyl)phenyl]benzoyl]oxynaphthalen-1-yl]-5,6-dihydronaphthalen-2-yl] 4-[4-(4-butylcyclohexyl)phenyl]benzoate
CID 139504091
N-(5,6-dihydronaphthalen-1-ylmethyl)propanamide
CID 153344139
ethyl 6-ethoxy-5-(2-ethoxy-6-ethoxycarbonylnaphthalen-1-yl)naphthalene-2-carboxylate
CID 166059456

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(aminomethyl)-4-(7,8-dihydrophenanthren-2-yl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-ol;ethane?
The IUPAC name of (Z)-2-(aminomethyl)-4-(7,8-dihydrophenanthren-2-yl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-ol;ethane (CID 142283886) is (Z)-2-(aminomethyl)-4-(7,8-dihydrophenanthren-2-yl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-ol;ethane.
What is the SMILES notation for (Z)-2-(aminomethyl)-4-(7,8-dihydrophenanthren-2-yl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-ol;ethane?
The canonical SMILES for (Z)-2-(aminomethyl)-4-(7,8-dihydrophenanthren-2-yl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-ol;ethane is CC.CCO/C(=C\C(O)(CN)C(F)(F)F)c1ccc2c3c(ccc2c1)CCC=C3.
What is the InChIKey of (Z)-2-(aminomethyl)-4-(7,8-dihydrophenanthren-2-yl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-ol;ethane?
The InChIKey is GHCCHSZOLKBRHK-JHMJKTBASA-N. The full InChI is InChI=1S/C21H22F3NO2.C2H6/c1-2-27-19(12-20(26,13-25)21(22,23)24)16-9-10-18-15(11-16)8-7-14-5-3-4-6-17(14)18;1-2/h4,6-12,26H,2-3,5,13,25H2,1H3;1-2H3/b19-12-;.
What are the key properties of (Z)-2-(aminomethyl)-4-(7,8-dihydrophenanthren-2-yl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-ol;ethane?
(Z)-2-(aminomethyl)-4-(7,8-dihydrophenanthren-2-yl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-ol;ethane has a molecular weight of 407.48 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(aminomethyl)-4-(7,8-dihydrophenanthren-2-yl)-4-ethoxy-1,1,1-trifluorobut-3-en-2-ol;ethane is sourced from PubChem (CID 142283886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).