[(1S,2S)-2-(5-chloro-2-propan-2-yloxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid

C15H19ClF3NO3 — CID 118733773

IUPAC[(1S,2S)-2-(5-chloro-2-propan-2-yloxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18ClNO.C2HF3O2/c1-8(2)16-13-4-3-10(14)6-12(13)11-5-9(11)7-15;3-2(4,5)1(6)7/h3-4,6,8-9,11H,5,7,15H2,1-2H3;(H,6,7)/t9-,11+;/m1./s1
InChIKeyAJBKKZIFZNPAEH-XQKZEKTMSA-N
MW353.77 g/mol
LogP3.82
Rot. Bonds4

About [(1S,2S)-2-(5-chloro-2-propan-2-yloxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid

[(1S,2S)-2-(5-chloro-2-propan-2-yloxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 118733773) has the molecular formula C15H19ClF3NO3 and a molecular weight of 353.77 g/mol. Its IUPAC name is [(1S,2S)-2-(5-chloro-2-propan-2-yloxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1S,2S)-2-(5-chloro-2-propan-2-yloxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID118733773
Molecular FormulaC15H19ClF3NO3
Molecular Weight353.77 g/mol
Exact Mass353.10
IUPAC Name[(1S,2S)-2-(5-chloro-2-propan-2-yloxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18ClNO.C2HF3O2/c1-8(2)16-13-4-3-10(14)6-12(13)11-5-9(11)7-15;3-2(4,5)1(6)7/h3-4,6,8-9,11H,5,7,15H2,1-2H3;(H,6,7)/t9-,11+;/m1./s1
InChIKeyAJBKKZIFZNPAEH-XQKZEKTMSA-N
XLogP3.82
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.77
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(5-chloro-2-propan-2-yloxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1S,2S)-2-(5-chloro-2-propan-2-yloxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid (CID 118733773) is [(1S,2S)-2-(5-chloro-2-propan-2-yloxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1S,2S)-2-(5-chloro-2-propan-2-yloxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1S,2S)-2-(5-chloro-2-propan-2-yloxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid is CC(C)Oc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.O=C(O)C(F)(F)F.
What is the InChIKey of [(1S,2S)-2-(5-chloro-2-propan-2-yloxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is AJBKKZIFZNPAEH-XQKZEKTMSA-N. The full InChI is InChI=1S/C13H18ClNO.C2HF3O2/c1-8(2)16-13-4-3-10(14)6-12(13)11-5-9(11)7-15;3-2(4,5)1(6)7/h3-4,6,8-9,11H,5,7,15H2,1-2H3;(H,6,7)/t9-,11+;/m1./s1.
What are the key properties of [(1S,2S)-2-(5-chloro-2-propan-2-yloxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid?
[(1S,2S)-2-(5-chloro-2-propan-2-yloxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 353.77 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(5-chloro-2-propan-2-yloxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118733773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).