(1S)-1-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-1-cyclopropyl-2,2,2-trifluoroethanol

C19H19ClF3NO2 — CID 71028255

IUPAC(1S)-1-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-1-cyclopropyl-2,2,2-trifluoroethanol
SMILESCOc1ccc(CNc2ccc(Cl)cc2[C@@](O)(C2CC2)C(F)(F)F)cc1
InChIInChI=1S/C19H19ClF3NO2/c1-26-15-7-2-12(3-8-15)11-24-17-9-6-14(20)10-16(17)18(25,13-4-5-13)19(21,22)23/h2-3,6-10,13,24-25H,4-5,11H2,1H3/t18-/m0/s1
InChIKeyBLTNTZZVQFVKPT-SFHVURJKSA-N
MW385.81 g/mol
LogP5.12
Rot. Bonds6

About (1S)-1-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-1-cyclopropyl-2,2,2-trifluoroethanol

(1S)-1-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-1-cyclopropyl-2,2,2-trifluoroethanol (PubChem CID 71028255) has the molecular formula C19H19ClF3NO2 and a molecular weight of 385.81 g/mol. Its IUPAC name is (1S)-1-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-1-cyclopropyl-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1S)-1-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-1-cyclopropyl-2,2,2-trifluoroethanol
PubChem CID71028255
Molecular FormulaC19H19ClF3NO2
Molecular Weight385.81 g/mol
Exact Mass385.11
IUPAC Name(1S)-1-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-1-cyclopropyl-2,2,2-trifluoroethanol
SMILESCOc1ccc(CNc2ccc(Cl)cc2[C@@](O)(C2CC2)C(F)(F)F)cc1
InChIInChI=1S/C19H19ClF3NO2/c1-26-15-7-2-12(3-8-15)11-24-17-9-6-14(20)10-16(17)18(25,13-4-5-13)19(21,22)23/h2-3,6-10,13,24-25H,4-5,11H2,1H3/t18-/m0/s1
InChIKeyBLTNTZZVQFVKPT-SFHVURJKSA-N
XLogP5.12
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.81
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-1-cyclopropyl-2,2,2-trifluoroethanol?
The IUPAC name of (1S)-1-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-1-cyclopropyl-2,2,2-trifluoroethanol (CID 71028255) is (1S)-1-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-1-cyclopropyl-2,2,2-trifluoroethanol.
What is the SMILES notation for (1S)-1-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-1-cyclopropyl-2,2,2-trifluoroethanol?
The canonical SMILES for (1S)-1-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-1-cyclopropyl-2,2,2-trifluoroethanol is COc1ccc(CNc2ccc(Cl)cc2[C@@](O)(C2CC2)C(F)(F)F)cc1.
What is the InChIKey of (1S)-1-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-1-cyclopropyl-2,2,2-trifluoroethanol?
The InChIKey is BLTNTZZVQFVKPT-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19ClF3NO2/c1-26-15-7-2-12(3-8-15)11-24-17-9-6-14(20)10-16(17)18(25,13-4-5-13)19(21,22)23/h2-3,6-10,13,24-25H,4-5,11H2,1H3/t18-/m0/s1.
What are the key properties of (1S)-1-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-1-cyclopropyl-2,2,2-trifluoroethanol?
(1S)-1-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-1-cyclopropyl-2,2,2-trifluoroethanol has a molecular weight of 385.81 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-1-cyclopropyl-2,2,2-trifluoroethanol is sourced from PubChem (CID 71028255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).