[(1S,2S)-2-[5-chloro-2-(3-fluoropropoxy)phenyl]cyclopropyl]methanamine;hydrochloride

C13H18Cl2FNO — CID 118733813

IUPAC[(1S,2S)-2-[5-chloro-2-(3-fluoropropoxy)phenyl]cyclopropyl]methanamine;hydrochloride
SMILESCl.NC[C@H]1C[C@@H]1c1cc(Cl)ccc1OCCCF
InChIInChI=1S/C13H17ClFNO.ClH/c14-10-2-3-13(17-5-1-4-15)12(7-10)11-6-9(11)8-16;/h2-3,7,9,11H,1,4-6,8,16H2;1H/t9-,11+;/m1./s1
InChIKeyYORIIIZOEWGFIW-XQKZEKTMSA-N
MW294.20 g/mol
LogP3.56
Rot. Bonds6

About [(1S,2S)-2-[5-chloro-2-(3-fluoropropoxy)phenyl]cyclopropyl]methanamine;hydrochloride

[(1S,2S)-2-[5-chloro-2-(3-fluoropropoxy)phenyl]cyclopropyl]methanamine;hydrochloride (PubChem CID 118733813) has the molecular formula C13H18Cl2FNO and a molecular weight of 294.20 g/mol. Its IUPAC name is [(1S,2S)-2-[5-chloro-2-(3-fluoropropoxy)phenyl]cyclopropyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(1S,2S)-2-[5-chloro-2-(3-fluoropropoxy)phenyl]cyclopropyl]methanamine;hydrochloride
PubChem CID118733813
Molecular FormulaC13H18Cl2FNO
Molecular Weight294.20 g/mol
Exact Mass293.07
IUPAC Name[(1S,2S)-2-[5-chloro-2-(3-fluoropropoxy)phenyl]cyclopropyl]methanamine;hydrochloride
SMILESCl.NC[C@H]1C[C@@H]1c1cc(Cl)ccc1OCCCF
InChIInChI=1S/C13H17ClFNO.ClH/c14-10-2-3-13(17-5-1-4-15)12(7-10)11-6-9(11)8-16;/h2-3,7,9,11H,1,4-6,8,16H2;1H/t9-,11+;/m1./s1
InChIKeyYORIIIZOEWGFIW-XQKZEKTMSA-N
XLogP3.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[5-chloro-2-(3-fluoropropoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
The IUPAC name of [(1S,2S)-2-[5-chloro-2-(3-fluoropropoxy)phenyl]cyclopropyl]methanamine;hydrochloride (CID 118733813) is [(1S,2S)-2-[5-chloro-2-(3-fluoropropoxy)phenyl]cyclopropyl]methanamine;hydrochloride.
What is the SMILES notation for [(1S,2S)-2-[5-chloro-2-(3-fluoropropoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
The canonical SMILES for [(1S,2S)-2-[5-chloro-2-(3-fluoropropoxy)phenyl]cyclopropyl]methanamine;hydrochloride is Cl.NC[C@H]1C[C@@H]1c1cc(Cl)ccc1OCCCF.
What is the InChIKey of [(1S,2S)-2-[5-chloro-2-(3-fluoropropoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
The InChIKey is YORIIIZOEWGFIW-XQKZEKTMSA-N. The full InChI is InChI=1S/C13H17ClFNO.ClH/c14-10-2-3-13(17-5-1-4-15)12(7-10)11-6-9(11)8-16;/h2-3,7,9,11H,1,4-6,8,16H2;1H/t9-,11+;/m1./s1.
What are the key properties of [(1S,2S)-2-[5-chloro-2-(3-fluoropropoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
[(1S,2S)-2-[5-chloro-2-(3-fluoropropoxy)phenyl]cyclopropyl]methanamine;hydrochloride has a molecular weight of 294.20 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[5-chloro-2-(3-fluoropropoxy)phenyl]cyclopropyl]methanamine;hydrochloride is sourced from PubChem (CID 118733813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).