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

C13H16Cl2FNO — CID 118733797

IUPAC[(1S,2S)-2-[5-chloro-2-(2-fluoroprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride
SMILESC=C(F)COc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl
InChIInChI=1S/C13H15ClFNO.ClH/c1-8(15)7-17-13-3-2-10(14)5-12(13)11-4-9(11)6-16;/h2-3,5,9,11H,1,4,6-7,16H2;1H/t9-,11+;/m1./s1
InChIKeySQRGDUIVPQUHPV-XQKZEKTMSA-N
MW292.18 g/mol
LogP3.69
Rot. Bonds5

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

[(1S,2S)-2-[5-chloro-2-(2-fluoroprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride (PubChem CID 118733797) has the molecular formula C13H16Cl2FNO and a molecular weight of 292.18 g/mol. Its IUPAC name is [(1S,2S)-2-[5-chloro-2-(2-fluoroprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(1S,2S)-2-[5-chloro-2-(2-fluoroprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride
PubChem CID118733797
Molecular FormulaC13H16Cl2FNO
Molecular Weight292.18 g/mol
Exact Mass291.06
IUPAC Name[(1S,2S)-2-[5-chloro-2-(2-fluoroprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride
SMILESC=C(F)COc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl
InChIInChI=1S/C13H15ClFNO.ClH/c1-8(15)7-17-13-3-2-10(14)5-12(13)11-4-9(11)6-16;/h2-3,5,9,11H,1,4,6-7,16H2;1H/t9-,11+;/m1./s1
InChIKeySQRGDUIVPQUHPV-XQKZEKTMSA-N
XLogP3.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[5-chloro-2-(2-fluoroprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
The IUPAC name of [(1S,2S)-2-[5-chloro-2-(2-fluoroprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride (CID 118733797) is [(1S,2S)-2-[5-chloro-2-(2-fluoroprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride.
What is the SMILES notation for [(1S,2S)-2-[5-chloro-2-(2-fluoroprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
The canonical SMILES for [(1S,2S)-2-[5-chloro-2-(2-fluoroprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride is C=C(F)COc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl.
What is the InChIKey of [(1S,2S)-2-[5-chloro-2-(2-fluoroprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
The InChIKey is SQRGDUIVPQUHPV-XQKZEKTMSA-N. The full InChI is InChI=1S/C13H15ClFNO.ClH/c1-8(15)7-17-13-3-2-10(14)5-12(13)11-4-9(11)6-16;/h2-3,5,9,11H,1,4,6-7,16H2;1H/t9-,11+;/m1./s1.
What are the key properties of [(1S,2S)-2-[5-chloro-2-(2-fluoroprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
[(1S,2S)-2-[5-chloro-2-(2-fluoroprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride has a molecular weight of 292.18 g/mol, XLogP of 3.69, 5 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-(2-fluoroprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride is sourced from PubChem (CID 118733797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).