(2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)but-3-en-2-amine

C20H18F7NO — CID 175029329

IUPAC(2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)but-3-en-2-amine
SMILESC=C[C@@](N)(COCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C20H18F7NO/c1-2-18(28,14-3-5-17(21)6-4-14)12-29-8-7-13-9-15(19(22,23)24)11-16(10-13)20(25,26)27/h2-6,9-11H,1,7-8,12,28H2/t18-/m1/s1
InChIKeySYGWOKLOILJVMV-GOSISDBHSA-N
MW421.36 g/mol
LogP5.46
Rot. Bonds7

About (2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)but-3-en-2-amine

(2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)but-3-en-2-amine (PubChem CID 175029329) has the molecular formula C20H18F7NO and a molecular weight of 421.36 g/mol. Its IUPAC name is (2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)but-3-en-2-amine.

Molecular Properties

Compound Name(2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)but-3-en-2-amine
PubChem CID175029329
Molecular FormulaC20H18F7NO
Molecular Weight421.36 g/mol
Exact Mass421.13
IUPAC Name(2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)but-3-en-2-amine
SMILESC=C[C@@](N)(COCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C20H18F7NO/c1-2-18(28,14-3-5-17(21)6-4-14)12-29-8-7-13-9-15(19(22,23)24)11-16(10-13)20(25,26)27/h2-6,9-11H,1,7-8,12,28H2/t18-/m1/s1
InChIKeySYGWOKLOILJVMV-GOSISDBHSA-N
XLogP5.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.36
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)but-3-en-2-amine?
The IUPAC name of (2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)but-3-en-2-amine (CID 175029329) is (2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)but-3-en-2-amine.
What is the SMILES notation for (2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)but-3-en-2-amine?
The canonical SMILES for (2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)but-3-en-2-amine is C=C[C@@](N)(COCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)but-3-en-2-amine?
The InChIKey is SYGWOKLOILJVMV-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18F7NO/c1-2-18(28,14-3-5-17(21)6-4-14)12-29-8-7-13-9-15(19(22,23)24)11-16(10-13)20(25,26)27/h2-6,9-11H,1,7-8,12,28H2/t18-/m1/s1.
What are the key properties of (2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)but-3-en-2-amine?
(2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)but-3-en-2-amine has a molecular weight of 421.36 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)but-3-en-2-amine is sourced from PubChem (CID 175029329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).