(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methoxyphenyl]ethanol

C20H17Cl2FN2O2 — CID 46892921

IUPAC(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methoxyphenyl]ethanol
SMILESCOc1cc([C@@H](O)[C@@H](N)c2ccc(Cl)c(Cl)c2)ccc1-c1cncc(F)c1
InChIInChI=1S/C20H17Cl2FN2O2/c1-27-18-8-12(2-4-15(18)13-6-14(23)10-25-9-13)20(26)19(24)11-3-5-16(21)17(22)7-11/h2-10,19-20,26H,24H2,1H3/t19-,20+/m0/s1
InChIKeyMMCYLERRIHNLCR-VQTJNVASSA-N
MW407.27 g/mol
LogP4.94
Rot. Bonds5

About (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methoxyphenyl]ethanol

(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methoxyphenyl]ethanol (PubChem CID 46892921) has the molecular formula C20H17Cl2FN2O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methoxyphenyl]ethanol.

Molecular Properties

Compound Name(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methoxyphenyl]ethanol
PubChem CID46892921
Molecular FormulaC20H17Cl2FN2O2
Molecular Weight407.27 g/mol
Exact Mass406.07
IUPAC Name(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methoxyphenyl]ethanol
SMILESCOc1cc([C@@H](O)[C@@H](N)c2ccc(Cl)c(Cl)c2)ccc1-c1cncc(F)c1
InChIInChI=1S/C20H17Cl2FN2O2/c1-27-18-8-12(2-4-15(18)13-6-14(23)10-25-9-13)20(26)19(24)11-3-5-16(21)17(22)7-11/h2-10,19-20,26H,24H2,1H3/t19-,20+/m0/s1
InChIKeyMMCYLERRIHNLCR-VQTJNVASSA-N
XLogP4.94
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methoxyphenyl]ethanol?
The IUPAC name of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methoxyphenyl]ethanol (CID 46892921) is (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methoxyphenyl]ethanol.
What is the SMILES notation for (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methoxyphenyl]ethanol?
The canonical SMILES for (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methoxyphenyl]ethanol is COc1cc([C@@H](O)[C@@H](N)c2ccc(Cl)c(Cl)c2)ccc1-c1cncc(F)c1.
What is the InChIKey of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methoxyphenyl]ethanol?
The InChIKey is MMCYLERRIHNLCR-VQTJNVASSA-N. The full InChI is InChI=1S/C20H17Cl2FN2O2/c1-27-18-8-12(2-4-15(18)13-6-14(23)10-25-9-13)20(26)19(24)11-3-5-16(21)17(22)7-11/h2-10,19-20,26H,24H2,1H3/t19-,20+/m0/s1.
What are the key properties of (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methoxyphenyl]ethanol?
(1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methoxyphenyl]ethanol has a molecular weight of 407.27 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-2-(3,4-dichlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)-3-methoxyphenyl]ethanol is sourced from PubChem (CID 46892921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).