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

C15H17ClF3NO3 — CID 118733789

IUPAC[(1S,2S)-2-(5-chloro-2-prop-2-enoxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid
SMILESC=CCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16ClNO.C2HF3O2/c1-2-5-16-13-4-3-10(14)7-12(13)11-6-9(11)8-15;3-2(4,5)1(6)7/h2-4,7,9,11H,1,5-6,8,15H2;(H,6,7)/t9-,11+;/m1./s1
InChIKeyBVQUTZSFPJRZCS-XQKZEKTMSA-N
MW351.75 g/mol
LogP3.60
Rot. Bonds5

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

[(1S,2S)-2-(5-chloro-2-prop-2-enoxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 118733789) has the molecular formula C15H17ClF3NO3 and a molecular weight of 351.75 g/mol. Its IUPAC name is [(1S,2S)-2-(5-chloro-2-prop-2-enoxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1S,2S)-2-(5-chloro-2-prop-2-enoxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID118733789
Molecular FormulaC15H17ClF3NO3
Molecular Weight351.75 g/mol
Exact Mass351.08
IUPAC Name[(1S,2S)-2-(5-chloro-2-prop-2-enoxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid
SMILESC=CCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16ClNO.C2HF3O2/c1-2-5-16-13-4-3-10(14)7-12(13)11-6-9(11)8-15;3-2(4,5)1(6)7/h2-4,7,9,11H,1,5-6,8,15H2;(H,6,7)/t9-,11+;/m1./s1
InChIKeyBVQUTZSFPJRZCS-XQKZEKTMSA-N
XLogP3.60
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.75
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-Chloro-2-(2-methylpropoxy)phenyl]cyclopropan-1-amine
CID 56659548
[(1R,2R)-2-(5-chloro-2-ethoxyphenyl)cyclopropyl]methanamine;hydrochloride
CID 118733759
[(1S,2S)-2-(5-chloro-2-ethoxyphenyl)cyclopropyl]methanamine;hydrochloride
CID 118733761
[(1S,2S)-2-(5-chloro-2-propoxyphenyl)cyclopropyl]methanamine;hydrochloride
CID 118733765
[(1R,2R)-2-(2-butoxy-5-chlorophenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid
CID 118733767
[(1S,2S)-2-(2-butoxy-5-chlorophenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid
CID 118733769
[(1S,2S)-2-(5-chloro-2-propan-2-yloxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid
CID 118733773
[(1S,2S)-2-[5-chloro-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methanamine;hydrochloride
CID 118733777
[(1R,2R)-2-[5-chloro-2-(2-methoxyethoxy)phenyl]cyclopropyl]methanamine;hydrochloride
CID 118733779
[(1S,2S)-2-[5-chloro-2-(2-methoxyethoxy)phenyl]cyclopropyl]methanamine;hydrochloride
CID 118733781
[(1S,2S)-2-[5-chloro-2-(2-methylsulfanylethoxy)phenyl]cyclopropyl]methanamine;hydrochloride
CID 118733785
[(1R,2R)-2-(5-chloro-2-prop-2-enoxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid
CID 118733787

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(5-chloro-2-prop-2-enoxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1S,2S)-2-(5-chloro-2-prop-2-enoxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid (CID 118733789) is [(1S,2S)-2-(5-chloro-2-prop-2-enoxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1S,2S)-2-(5-chloro-2-prop-2-enoxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1S,2S)-2-(5-chloro-2-prop-2-enoxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid is C=CCOc1ccc(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-prop-2-enoxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is BVQUTZSFPJRZCS-XQKZEKTMSA-N. The full InChI is InChI=1S/C13H16ClNO.C2HF3O2/c1-2-5-16-13-4-3-10(14)7-12(13)11-6-9(11)8-15;3-2(4,5)1(6)7/h2-4,7,9,11H,1,5-6,8,15H2;(H,6,7)/t9-,11+;/m1./s1.
What are the key properties of [(1S,2S)-2-(5-chloro-2-prop-2-enoxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid?
[(1S,2S)-2-(5-chloro-2-prop-2-enoxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 351.75 g/mol, XLogP of 3.60, 5 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-prop-2-enoxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118733789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).