2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-3-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol

C21H21ClF3NO2 — CID 70160226

IUPAC2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-3-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol
SMILESC=C(C1CC1)C(O)(c1cc(Cl)ccc1NCc1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C21H21ClF3NO2/c1-13(15-5-6-15)20(27,21(23,24)25)18-11-16(22)7-10-19(18)26-12-14-3-8-17(28-2)9-4-14/h3-4,7-11,15,26-27H,1,5-6,12H2,2H3
InChIKeyAHVFINMFAYIBKR-UHFFFAOYSA-N
MW411.85 g/mol
LogP5.68
Rot. Bonds7

About 2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-3-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol

2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-3-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol (PubChem CID 70160226) has the molecular formula C21H21ClF3NO2 and a molecular weight of 411.85 g/mol. Its IUPAC name is 2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-3-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol.

Molecular Properties

Compound Name2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-3-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol
PubChem CID70160226
Molecular FormulaC21H21ClF3NO2
Molecular Weight411.85 g/mol
Exact Mass411.12
IUPAC Name2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-3-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol
SMILESC=C(C1CC1)C(O)(c1cc(Cl)ccc1NCc1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C21H21ClF3NO2/c1-13(15-5-6-15)20(27,21(23,24)25)18-11-16(22)7-10-19(18)26-12-14-3-8-17(28-2)9-4-14/h3-4,7-11,15,26-27H,1,5-6,12H2,2H3
InChIKeyAHVFINMFAYIBKR-UHFFFAOYSA-N
XLogP5.68
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.85
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-3-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol?
The IUPAC name of 2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-3-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol (CID 70160226) is 2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-3-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol.
What is the SMILES notation for 2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-3-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol?
The canonical SMILES for 2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-3-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol is C=C(C1CC1)C(O)(c1cc(Cl)ccc1NCc1ccc(OC)cc1)C(F)(F)F.
What is the InChIKey of 2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-3-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol?
The InChIKey is AHVFINMFAYIBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO2/c1-13(15-5-6-15)20(27,21(23,24)25)18-11-16(22)7-10-19(18)26-12-14-3-8-17(28-2)9-4-14/h3-4,7-11,15,26-27H,1,5-6,12H2,2H3.
What are the key properties of 2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-3-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol?
2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-3-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol has a molecular weight of 411.85 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-3-cyclopropyl-1,1,1-trifluorobut-3-en-2-ol is sourced from PubChem (CID 70160226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).