(Z)-2-amino-6-(3-fluorophenyl)-1-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane

C22H27F4NO — CID 143024349

IUPAC(Z)-2-amino-6-(3-fluorophenyl)-1-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane
SMILESCC.CC(CC(O)(C/C(N)=C/c1ccccc1)C(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C20H21F4NO.C2H6/c1-14(16-8-5-9-17(21)11-16)12-19(26,20(22,23)24)13-18(25)10-15-6-3-2-4-7-15;1-2/h2-11,14,26H,12-13,25H2,1H3;1-2H3/b18-10-;
InChIKeyUGBAVJYGYBPTPB-LFYAFSDUSA-N
MW397.46 g/mol
LogP6.03
Rot. Bonds6

About (Z)-2-amino-6-(3-fluorophenyl)-1-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane

(Z)-2-amino-6-(3-fluorophenyl)-1-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane (PubChem CID 143024349) has the molecular formula C22H27F4NO and a molecular weight of 397.46 g/mol. Its IUPAC name is (Z)-2-amino-6-(3-fluorophenyl)-1-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane.

Molecular Properties

Compound Name(Z)-2-amino-6-(3-fluorophenyl)-1-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane
PubChem CID143024349
Molecular FormulaC22H27F4NO
Molecular Weight397.46 g/mol
Exact Mass397.20
IUPAC Name(Z)-2-amino-6-(3-fluorophenyl)-1-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane
SMILESCC.CC(CC(O)(C/C(N)=C/c1ccccc1)C(F)(F)F)c1cccc(F)c1
InChIInChI=1S/C20H21F4NO.C2H6/c1-14(16-8-5-9-17(21)11-16)12-19(26,20(22,23)24)13-18(25)10-15-6-3-2-4-7-15;1-2/h2-11,14,26H,12-13,25H2,1H3;1-2H3/b18-10-;
InChIKeyUGBAVJYGYBPTPB-LFYAFSDUSA-N
XLogP6.03
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.46
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-6-(3-fluorophenyl)-1-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane?
The IUPAC name of (Z)-2-amino-6-(3-fluorophenyl)-1-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane (CID 143024349) is (Z)-2-amino-6-(3-fluorophenyl)-1-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane.
What is the SMILES notation for (Z)-2-amino-6-(3-fluorophenyl)-1-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane?
The canonical SMILES for (Z)-2-amino-6-(3-fluorophenyl)-1-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane is CC.CC(CC(O)(C/C(N)=C/c1ccccc1)C(F)(F)F)c1cccc(F)c1.
What is the InChIKey of (Z)-2-amino-6-(3-fluorophenyl)-1-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane?
The InChIKey is UGBAVJYGYBPTPB-LFYAFSDUSA-N. The full InChI is InChI=1S/C20H21F4NO.C2H6/c1-14(16-8-5-9-17(21)11-16)12-19(26,20(22,23)24)13-18(25)10-15-6-3-2-4-7-15;1-2/h2-11,14,26H,12-13,25H2,1H3;1-2H3/b18-10-;.
What are the key properties of (Z)-2-amino-6-(3-fluorophenyl)-1-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane?
(Z)-2-amino-6-(3-fluorophenyl)-1-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane has a molecular weight of 397.46 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-6-(3-fluorophenyl)-1-phenyl-4-(trifluoromethyl)hept-1-en-4-ol;ethane is sourced from PubChem (CID 143024349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).