[(1S,2S)-2-(2-butoxy-5-chlorophenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid

C16H21ClF3NO3 — CID 118733769

IUPAC[(1S,2S)-2-(2-butoxy-5-chlorophenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCCCCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20ClNO.C2HF3O2/c1-2-3-6-17-14-5-4-11(15)8-13(14)12-7-10(12)9-16;3-2(4,5)1(6)7/h4-5,8,10,12H,2-3,6-7,9,16H2,1H3;(H,6,7)/t10-,12+;/m1./s1
InChIKeyHAXZYNFZRUJQBN-IYJPBCIQSA-N
MW367.80 g/mol
LogP4.21
Rot. Bonds6

About [(1S,2S)-2-(2-butoxy-5-chlorophenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid

[(1S,2S)-2-(2-butoxy-5-chlorophenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 118733769) has the molecular formula C16H21ClF3NO3 and a molecular weight of 367.80 g/mol. Its IUPAC name is [(1S,2S)-2-(2-butoxy-5-chlorophenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1S,2S)-2-(2-butoxy-5-chlorophenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID118733769
Molecular FormulaC16H21ClF3NO3
Molecular Weight367.80 g/mol
Exact Mass367.12
IUPAC Name[(1S,2S)-2-(2-butoxy-5-chlorophenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCCCCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20ClNO.C2HF3O2/c1-2-3-6-17-14-5-4-11(15)8-13(14)12-7-10(12)9-16;3-2(4,5)1(6)7/h4-5,8,10,12H,2-3,6-7,9,16H2,1H3;(H,6,7)/t10-,12+;/m1./s1
InChIKeyHAXZYNFZRUJQBN-IYJPBCIQSA-N
XLogP4.21
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.80
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(2-butoxy-5-chlorophenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1S,2S)-2-(2-butoxy-5-chlorophenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid (CID 118733769) is [(1S,2S)-2-(2-butoxy-5-chlorophenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1S,2S)-2-(2-butoxy-5-chlorophenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1S,2S)-2-(2-butoxy-5-chlorophenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid is CCCCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.O=C(O)C(F)(F)F.
What is the InChIKey of [(1S,2S)-2-(2-butoxy-5-chlorophenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is HAXZYNFZRUJQBN-IYJPBCIQSA-N. The full InChI is InChI=1S/C14H20ClNO.C2HF3O2/c1-2-3-6-17-14-5-4-11(15)8-13(14)12-7-10(12)9-16;3-2(4,5)1(6)7/h4-5,8,10,12H,2-3,6-7,9,16H2,1H3;(H,6,7)/t10-,12+;/m1./s1.
What are the key properties of [(1S,2S)-2-(2-butoxy-5-chlorophenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid?
[(1S,2S)-2-(2-butoxy-5-chlorophenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 367.80 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(2-butoxy-5-chlorophenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118733769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).