[(1R,2R)-2-[5-chloro-2-(2,2-difluoroethoxy)phenyl]cyclopropyl]methanamine;hydrochloride

C12H15Cl2F2NO — CID 118733807

IUPAC[(1R,2R)-2-[5-chloro-2-(2,2-difluoroethoxy)phenyl]cyclopropyl]methanamine;hydrochloride
SMILESCl.NC[C@@H]1C[C@H]1c1cc(Cl)ccc1OCC(F)F
InChIInChI=1S/C12H14ClF2NO.ClH/c13-8-1-2-11(17-6-12(14)15)10(4-8)9-3-7(9)5-16;/h1-2,4,7,9,12H,3,5-6,16H2;1H/t7-,9+;/m0./s1
InChIKeyUSCGTJANXHQSTR-DKXTVVGFSA-N
MW298.16 g/mol
LogP3.47
Rot. Bonds5

About [(1R,2R)-2-[5-chloro-2-(2,2-difluoroethoxy)phenyl]cyclopropyl]methanamine;hydrochloride

[(1R,2R)-2-[5-chloro-2-(2,2-difluoroethoxy)phenyl]cyclopropyl]methanamine;hydrochloride (PubChem CID 118733807) has the molecular formula C12H15Cl2F2NO and a molecular weight of 298.16 g/mol. Its IUPAC name is [(1R,2R)-2-[5-chloro-2-(2,2-difluoroethoxy)phenyl]cyclopropyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(1R,2R)-2-[5-chloro-2-(2,2-difluoroethoxy)phenyl]cyclopropyl]methanamine;hydrochloride
PubChem CID118733807
Molecular FormulaC12H15Cl2F2NO
Molecular Weight298.16 g/mol
Exact Mass297.05
IUPAC Name[(1R,2R)-2-[5-chloro-2-(2,2-difluoroethoxy)phenyl]cyclopropyl]methanamine;hydrochloride
SMILESCl.NC[C@@H]1C[C@H]1c1cc(Cl)ccc1OCC(F)F
InChIInChI=1S/C12H14ClF2NO.ClH/c13-8-1-2-11(17-6-12(14)15)10(4-8)9-3-7(9)5-16;/h1-2,4,7,9,12H,3,5-6,16H2;1H/t7-,9+;/m0./s1
InChIKeyUSCGTJANXHQSTR-DKXTVVGFSA-N
XLogP3.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[5-chloro-2-(2,2-difluoroethoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
The IUPAC name of [(1R,2R)-2-[5-chloro-2-(2,2-difluoroethoxy)phenyl]cyclopropyl]methanamine;hydrochloride (CID 118733807) is [(1R,2R)-2-[5-chloro-2-(2,2-difluoroethoxy)phenyl]cyclopropyl]methanamine;hydrochloride.
What is the SMILES notation for [(1R,2R)-2-[5-chloro-2-(2,2-difluoroethoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
The canonical SMILES for [(1R,2R)-2-[5-chloro-2-(2,2-difluoroethoxy)phenyl]cyclopropyl]methanamine;hydrochloride is Cl.NC[C@@H]1C[C@H]1c1cc(Cl)ccc1OCC(F)F.
What is the InChIKey of [(1R,2R)-2-[5-chloro-2-(2,2-difluoroethoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
The InChIKey is USCGTJANXHQSTR-DKXTVVGFSA-N. The full InChI is InChI=1S/C12H14ClF2NO.ClH/c13-8-1-2-11(17-6-12(14)15)10(4-8)9-3-7(9)5-16;/h1-2,4,7,9,12H,3,5-6,16H2;1H/t7-,9+;/m0./s1.
What are the key properties of [(1R,2R)-2-[5-chloro-2-(2,2-difluoroethoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
[(1R,2R)-2-[5-chloro-2-(2,2-difluoroethoxy)phenyl]cyclopropyl]methanamine;hydrochloride has a molecular weight of 298.16 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[5-chloro-2-(2,2-difluoroethoxy)phenyl]cyclopropyl]methanamine;hydrochloride is sourced from PubChem (CID 118733807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).