(1S)-1-[4-(difluoromethoxy)phenyl]ethanamine;hydrochloride

C9H12ClF2NO — CID 130434284

IUPAC(1S)-1-[4-(difluoromethoxy)phenyl]ethanamine;hydrochloride
SMILESC[C@H](N)c1ccc(OC(F)F)cc1.Cl
InChIInChI=1S/C9H11F2NO.ClH/c1-6(12)7-2-4-8(5-3-7)13-9(10)11;/h2-6,9H,12H2,1H3;1H/t6-;/m0./s1
InChIKeyBWXKCZGSVZCVQK-RGMNGODLSA-N
MW223.65 g/mol
LogP2.73
Rot. Bonds3

About (1S)-1-[4-(difluoromethoxy)phenyl]ethanamine;hydrochloride

(1S)-1-[4-(difluoromethoxy)phenyl]ethanamine;hydrochloride (PubChem CID 130434284) has the molecular formula C9H12ClF2NO and a molecular weight of 223.65 g/mol. Its IUPAC name is (1S)-1-[4-(difluoromethoxy)phenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[4-(difluoromethoxy)phenyl]ethanamine;hydrochloride
PubChem CID130434284
Molecular FormulaC9H12ClF2NO
Molecular Weight223.65 g/mol
Exact Mass223.06
IUPAC Name(1S)-1-[4-(difluoromethoxy)phenyl]ethanamine;hydrochloride
SMILESC[C@H](N)c1ccc(OC(F)F)cc1.Cl
InChIInChI=1S/C9H11F2NO.ClH/c1-6(12)7-2-4-8(5-3-7)13-9(10)11;/h2-6,9H,12H2,1H3;1H/t6-;/m0./s1
InChIKeyBWXKCZGSVZCVQK-RGMNGODLSA-N
XLogP2.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.65
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(difluoromethoxy)phenyl]ethanamine;hydrochloride?
The IUPAC name of (1S)-1-[4-(difluoromethoxy)phenyl]ethanamine;hydrochloride (CID 130434284) is (1S)-1-[4-(difluoromethoxy)phenyl]ethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-[4-(difluoromethoxy)phenyl]ethanamine;hydrochloride?
The canonical SMILES for (1S)-1-[4-(difluoromethoxy)phenyl]ethanamine;hydrochloride is C[C@H](N)c1ccc(OC(F)F)cc1.Cl.
What is the InChIKey of (1S)-1-[4-(difluoromethoxy)phenyl]ethanamine;hydrochloride?
The InChIKey is BWXKCZGSVZCVQK-RGMNGODLSA-N. The full InChI is InChI=1S/C9H11F2NO.ClH/c1-6(12)7-2-4-8(5-3-7)13-9(10)11;/h2-6,9H,12H2,1H3;1H/t6-;/m0./s1.
What are the key properties of (1S)-1-[4-(difluoromethoxy)phenyl]ethanamine;hydrochloride?
(1S)-1-[4-(difluoromethoxy)phenyl]ethanamine;hydrochloride has a molecular weight of 223.65 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(difluoromethoxy)phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 130434284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).