(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]amino]ethanol;hydrobromide

C18H22BrClFNO2 — CID 44522760

IUPAC(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]amino]ethanol;hydrobromide
SMILESBr.COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1F
InChIInChI=1S/C18H21ClFNO2.BrH/c1-12(8-13-6-7-18(23-2)16(20)9-13)21-11-17(22)14-4-3-5-15(19)10-14;/h3-7,9-10,12,17,21-22H,8,11H2,1-2H3;1H/t12-,17+;/m1./s1
InChIKeyHGLRLFDHVKOCMA-KELGLJHESA-N
MW418.73 g/mol
LogP4.32
Rot. Bonds7

About (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]amino]ethanol;hydrobromide

(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]amino]ethanol;hydrobromide (PubChem CID 44522760) has the molecular formula C18H22BrClFNO2 and a molecular weight of 418.73 g/mol. Its IUPAC name is (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]amino]ethanol;hydrobromide.

Molecular Properties

Compound Name(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]amino]ethanol;hydrobromide
PubChem CID44522760
Molecular FormulaC18H22BrClFNO2
Molecular Weight418.73 g/mol
Exact Mass417.05
IUPAC Name(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]amino]ethanol;hydrobromide
SMILESBr.COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1F
InChIInChI=1S/C18H21ClFNO2.BrH/c1-12(8-13-6-7-18(23-2)16(20)9-13)21-11-17(22)14-4-3-5-15(19)10-14;/h3-7,9-10,12,17,21-22H,8,11H2,1-2H3;1H/t12-,17+;/m1./s1
InChIKeyHGLRLFDHVKOCMA-KELGLJHESA-N
XLogP4.32
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.73
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]amino]ethanol;hydrobromide with MolForge

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Related Compounds

(1R)-1-(3-chlorophenyl)-2-[[(2S)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]amino]ethanol
CID 44522746
(1R)-1-(3-chlorophenyl)-2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]ethanol
CID 70004370
(1R)-1-(3-chlorophenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethanol
CID 70005129
1-(3-chlorophenyl)-2-[1-(3-methoxyphenyl)propan-2-ylamino]ethanol
CID 18628071
1-(3-chlorophenyl)-2-[1-[4-[(4-chlorophenyl)methyl]phenyl]propan-2-ylamino]ethanol
CID 14368686
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[2-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]ethyl]phenyl]propan-2-yl]amino]ethanol
CID 44522818
1-(3-chlorophenyl)-2-[4-(3,4-dimethoxyphenyl)butan-2-ylamino]ethanol
CID 18996354
(1R)-2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-1-(3-methylphenyl)ethanol
CID 70005638
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrobromide
CID 6918146
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[3-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]propoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
CID 44522840
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]benzamide
CID 18628146
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentanoate
CID 139655941

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]amino]ethanol;hydrobromide?
The IUPAC name of (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]amino]ethanol;hydrobromide (CID 44522760) is (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]amino]ethanol;hydrobromide.
What is the SMILES notation for (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]amino]ethanol;hydrobromide?
The canonical SMILES for (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]amino]ethanol;hydrobromide is Br.COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1F.
What is the InChIKey of (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]amino]ethanol;hydrobromide?
The InChIKey is HGLRLFDHVKOCMA-KELGLJHESA-N. The full InChI is InChI=1S/C18H21ClFNO2.BrH/c1-12(8-13-6-7-18(23-2)16(20)9-13)21-11-17(22)14-4-3-5-15(19)10-14;/h3-7,9-10,12,17,21-22H,8,11H2,1-2H3;1H/t12-,17+;/m1./s1.
What are the key properties of (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]amino]ethanol;hydrobromide?
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]amino]ethanol;hydrobromide has a molecular weight of 418.73 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-chlorophenyl)-2-[[(2R)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]amino]ethanol;hydrobromide is sourced from PubChem (CID 44522760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).