2-[(1S)-1-amino-3,3-difluoropropyl]-4-methoxyphenol;hydrochloride

C10H14ClF2NO2 — CID 171312960

IUPAC2-[(1S)-1-amino-3,3-difluoropropyl]-4-methoxyphenol;hydrochloride
SMILESCOc1ccc(O)c([C@@H](N)CC(F)F)c1.Cl
InChIInChI=1S/C10H13F2NO2.ClH/c1-15-6-2-3-9(14)7(4-6)8(13)5-10(11)12;/h2-4,8,10,14H,5,13H2,1H3;1H/t8-;/m0./s1
InChIKeyRDODFALFTVSMHK-QRPNPIFTSA-N
MW253.68 g/mol
LogP2.48
Rot. Bonds4

About 2-[(1S)-1-amino-3,3-difluoropropyl]-4-methoxyphenol;hydrochloride

2-[(1S)-1-amino-3,3-difluoropropyl]-4-methoxyphenol;hydrochloride (PubChem CID 171312960) has the molecular formula C10H14ClF2NO2 and a molecular weight of 253.68 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3,3-difluoropropyl]-4-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-3,3-difluoropropyl]-4-methoxyphenol;hydrochloride
PubChem CID171312960
Molecular FormulaC10H14ClF2NO2
Molecular Weight253.68 g/mol
Exact Mass253.07
IUPAC Name2-[(1S)-1-amino-3,3-difluoropropyl]-4-methoxyphenol;hydrochloride
SMILESCOc1ccc(O)c([C@@H](N)CC(F)F)c1.Cl
InChIInChI=1S/C10H13F2NO2.ClH/c1-15-6-2-3-9(14)7(4-6)8(13)5-10(11)12;/h2-4,8,10,14H,5,13H2,1H3;1H/t8-;/m0./s1
InChIKeyRDODFALFTVSMHK-QRPNPIFTSA-N
XLogP2.48
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(1S)-1-amino-3,3-difluoropropyl]-4-methoxyphenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-1-amino-2-fluoroethyl]-4-methoxyphenol
CID 130739611
2-(1,2-diaminoethyl)-4-methoxyphenol
CID 55282717
2-(1-aminopropyl)-4-methoxyphenol
CID 19748508
2-[(1R)-1-amino-3,3,3-trifluoropropyl]-4-methoxyphenol;hydrochloride
CID 171202696
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-methoxyphenol;hydrochloride
CID 171222254
(1S)-1-(2,4-dimethoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171312907
2-[(1R)-1-amino-2,2-difluoroethyl]-4-methoxyphenol
CID 130612678
2-[(1R)-1-amino-3-hydroxypropyl]-4-methoxyphenol
CID 55264441
2-[(1S)-1-amino-3-methylbut-3-enyl]-4-methoxyphenol;hydrochloride
CID 171222270
2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methoxyphenol;hydrochloride
CID 171267529
2-[(1S)-1,5-diaminopentyl]-4-methoxyphenol
CID 171222237
2-[(1R)-1-amino-3,3-difluoropropyl]-4-fluorophenol;hydrochloride
CID 171313455

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3,3-difluoropropyl]-4-methoxyphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-3,3-difluoropropyl]-4-methoxyphenol;hydrochloride (CID 171312960) is 2-[(1S)-1-amino-3,3-difluoropropyl]-4-methoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-3,3-difluoropropyl]-4-methoxyphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-3,3-difluoropropyl]-4-methoxyphenol;hydrochloride is COc1ccc(O)c([C@@H](N)CC(F)F)c1.Cl.
What is the InChIKey of 2-[(1S)-1-amino-3,3-difluoropropyl]-4-methoxyphenol;hydrochloride?
The InChIKey is RDODFALFTVSMHK-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H13F2NO2.ClH/c1-15-6-2-3-9(14)7(4-6)8(13)5-10(11)12;/h2-4,8,10,14H,5,13H2,1H3;1H/t8-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-3,3-difluoropropyl]-4-methoxyphenol;hydrochloride?
2-[(1S)-1-amino-3,3-difluoropropyl]-4-methoxyphenol;hydrochloride has a molecular weight of 253.68 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3,3-difluoropropyl]-4-methoxyphenol;hydrochloride is sourced from PubChem (CID 171312960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).