3-amino-2-(3-chloro-2-fluorophenyl)-1-(3-methoxyphenyl)propan-1-ol

C16H17ClFNO2 — CID 82792629

IUPAC3-amino-2-(3-chloro-2-fluorophenyl)-1-(3-methoxyphenyl)propan-1-ol
SMILESCOc1cccc(C(O)C(CN)c2cccc(Cl)c2F)c1
InChIInChI=1S/C16H17ClFNO2/c1-21-11-5-2-4-10(8-11)16(20)13(9-19)12-6-3-7-14(17)15(12)18/h2-8,13,16,20H,9,19H2,1H3
InChIKeyQBXXNFBZOTXITA-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.26
Rot. Bonds5

About 3-amino-2-(3-chloro-2-fluorophenyl)-1-(3-methoxyphenyl)propan-1-ol

3-amino-2-(3-chloro-2-fluorophenyl)-1-(3-methoxyphenyl)propan-1-ol (PubChem CID 82792629) has the molecular formula C16H17ClFNO2 and a molecular weight of 309.77 g/mol. Its IUPAC name is 3-amino-2-(3-chloro-2-fluorophenyl)-1-(3-methoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name3-amino-2-(3-chloro-2-fluorophenyl)-1-(3-methoxyphenyl)propan-1-ol
PubChem CID82792629
Molecular FormulaC16H17ClFNO2
Molecular Weight309.77 g/mol
Exact Mass309.09
IUPAC Name3-amino-2-(3-chloro-2-fluorophenyl)-1-(3-methoxyphenyl)propan-1-ol
SMILESCOc1cccc(C(O)C(CN)c2cccc(Cl)c2F)c1
InChIInChI=1S/C16H17ClFNO2/c1-21-11-5-2-4-10(8-11)16(20)13(9-19)12-6-3-7-14(17)15(12)18/h2-8,13,16,20H,9,19H2,1H3
InChIKeyQBXXNFBZOTXITA-UHFFFAOYSA-N
XLogP3.26
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-chloro-2-fluorophenyl)-1-(3-methoxyphenyl)propan-1-ol?
The IUPAC name of 3-amino-2-(3-chloro-2-fluorophenyl)-1-(3-methoxyphenyl)propan-1-ol (CID 82792629) is 3-amino-2-(3-chloro-2-fluorophenyl)-1-(3-methoxyphenyl)propan-1-ol.
What is the SMILES notation for 3-amino-2-(3-chloro-2-fluorophenyl)-1-(3-methoxyphenyl)propan-1-ol?
The canonical SMILES for 3-amino-2-(3-chloro-2-fluorophenyl)-1-(3-methoxyphenyl)propan-1-ol is COc1cccc(C(O)C(CN)c2cccc(Cl)c2F)c1.
What is the InChIKey of 3-amino-2-(3-chloro-2-fluorophenyl)-1-(3-methoxyphenyl)propan-1-ol?
The InChIKey is QBXXNFBZOTXITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO2/c1-21-11-5-2-4-10(8-11)16(20)13(9-19)12-6-3-7-14(17)15(12)18/h2-8,13,16,20H,9,19H2,1H3.
What are the key properties of 3-amino-2-(3-chloro-2-fluorophenyl)-1-(3-methoxyphenyl)propan-1-ol?
3-amino-2-(3-chloro-2-fluorophenyl)-1-(3-methoxyphenyl)propan-1-ol has a molecular weight of 309.77 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-chloro-2-fluorophenyl)-1-(3-methoxyphenyl)propan-1-ol is sourced from PubChem (CID 82792629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).