(2S)-2-[(3,4-difluorophenyl)methyl]-3-(dimethylamino)-1-(3-methoxyphenyl)propan-1-one;hydrochloride

C19H22ClF2NO2 — CID 70009309

IUPAC(2S)-2-[(3,4-difluorophenyl)methyl]-3-(dimethylamino)-1-(3-methoxyphenyl)propan-1-one;hydrochloride
SMILESCOc1cccc(C(=O)[C@@H](Cc2ccc(F)c(F)c2)CN(C)C)c1.Cl
InChIInChI=1S/C19H21F2NO2.ClH/c1-22(2)12-15(9-13-7-8-17(20)18(21)10-13)19(23)14-5-4-6-16(11-14)24-3;/h4-8,10-11,15H,9,12H2,1-3H3;1H/t15-;/m0./s1
InChIKeyRMDALCANESAMPI-RSAXXLAASA-N
MW369.84 g/mol
LogP4.00
Rot. Bonds7

About (2S)-2-[(3,4-difluorophenyl)methyl]-3-(dimethylamino)-1-(3-methoxyphenyl)propan-1-one;hydrochloride

(2S)-2-[(3,4-difluorophenyl)methyl]-3-(dimethylamino)-1-(3-methoxyphenyl)propan-1-one;hydrochloride (PubChem CID 70009309) has the molecular formula C19H22ClF2NO2 and a molecular weight of 369.84 g/mol. Its IUPAC name is (2S)-2-[(3,4-difluorophenyl)methyl]-3-(dimethylamino)-1-(3-methoxyphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[(3,4-difluorophenyl)methyl]-3-(dimethylamino)-1-(3-methoxyphenyl)propan-1-one;hydrochloride
PubChem CID70009309
Molecular FormulaC19H22ClF2NO2
Molecular Weight369.84 g/mol
Exact Mass369.13
IUPAC Name(2S)-2-[(3,4-difluorophenyl)methyl]-3-(dimethylamino)-1-(3-methoxyphenyl)propan-1-one;hydrochloride
SMILESCOc1cccc(C(=O)[C@@H](Cc2ccc(F)c(F)c2)CN(C)C)c1.Cl
InChIInChI=1S/C19H21F2NO2.ClH/c1-22(2)12-15(9-13-7-8-17(20)18(21)10-13)19(23)14-5-4-6-16(11-14)24-3;/h4-8,10-11,15H,9,12H2,1-3H3;1H/t15-;/m0./s1
InChIKeyRMDALCANESAMPI-RSAXXLAASA-N
XLogP4.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.84
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(3,4-difluorophenyl)methyl]-3-(dimethylamino)-1-(3-methoxyphenyl)propan-1-one;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-[(3,4-difluorophenyl)methyl]-3-(dimethylamino)-1-(3-hydroxyphenyl)propan-1-one
CID 18767233
(2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)hexane-1,5-dione
CID 70868340
2-[(dimethylamino)methyl]-3-(4-fluorophenyl)-1-(3-hydroxyphenyl)propan-1-one;hydrochloride
CID 18767296
2-[(3,4-dimethoxyphenyl)methyl]-3-(dimethylamino)-1-phenylpropan-1-one
CID 117067752
(E,2S)-2-benzyl-3-(3-methoxyphenyl)-N,N-dimethylpent-3-en-1-amine;hydrochloride
CID 70008456
3-(3,4-difluorophenyl)-2-(dimethylamino)-1-(3-hydroxyphenyl)propan-1-one
CID 172791877
3-(dimethylamino)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 54607588
(2R)-2-benzyl-3-(dimethylamino)-1-phenylpropan-1-one
CID 97356031
2-benzyl-3-(dimethylamino)-1-naphthalen-2-ylpropan-1-one;hydrochloride
CID 18767247
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methoxy-N-methylbenzamide
CID 78796913
2-benzyl-3-(3-methoxyphenyl)-N,N-dimethyl-3-oxopropanamide
CID 141033411

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-difluorophenyl)methyl]-3-(dimethylamino)-1-(3-methoxyphenyl)propan-1-one;hydrochloride?
The IUPAC name of (2S)-2-[(3,4-difluorophenyl)methyl]-3-(dimethylamino)-1-(3-methoxyphenyl)propan-1-one;hydrochloride (CID 70009309) is (2S)-2-[(3,4-difluorophenyl)methyl]-3-(dimethylamino)-1-(3-methoxyphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-[(3,4-difluorophenyl)methyl]-3-(dimethylamino)-1-(3-methoxyphenyl)propan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-[(3,4-difluorophenyl)methyl]-3-(dimethylamino)-1-(3-methoxyphenyl)propan-1-one;hydrochloride is COc1cccc(C(=O)[C@@H](Cc2ccc(F)c(F)c2)CN(C)C)c1.Cl.
What is the InChIKey of (2S)-2-[(3,4-difluorophenyl)methyl]-3-(dimethylamino)-1-(3-methoxyphenyl)propan-1-one;hydrochloride?
The InChIKey is RMDALCANESAMPI-RSAXXLAASA-N. The full InChI is InChI=1S/C19H21F2NO2.ClH/c1-22(2)12-15(9-13-7-8-17(20)18(21)10-13)19(23)14-5-4-6-16(11-14)24-3;/h4-8,10-11,15H,9,12H2,1-3H3;1H/t15-;/m0./s1.
What are the key properties of (2S)-2-[(3,4-difluorophenyl)methyl]-3-(dimethylamino)-1-(3-methoxyphenyl)propan-1-one;hydrochloride?
(2S)-2-[(3,4-difluorophenyl)methyl]-3-(dimethylamino)-1-(3-methoxyphenyl)propan-1-one;hydrochloride has a molecular weight of 369.84 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-difluorophenyl)methyl]-3-(dimethylamino)-1-(3-methoxyphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 70009309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).