2-[(2R)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]-2-ethylpropane-1,3-diol

C20H25ClFNO2 — CID 130194058

IUPAC2-[(2R)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C20H25ClFNO2/c1-2-20(12-24,13-25)11-17(23)9-14-3-5-15(6-4-14)18-10-16(21)7-8-19(18)22/h3-8,10,17,24-25H,2,9,11-13,23H2,1H3/t17-/m1/s1
InChIKeyGWVLQHIPAXDHHP-QGZVFWFLSA-N
MW365.88 g/mol
LogP3.79
Rot. Bonds8

About 2-[(2R)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]-2-ethylpropane-1,3-diol

2-[(2R)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]-2-ethylpropane-1,3-diol (PubChem CID 130194058) has the molecular formula C20H25ClFNO2 and a molecular weight of 365.88 g/mol. Its IUPAC name is 2-[(2R)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(2R)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]-2-ethylpropane-1,3-diol
PubChem CID130194058
Molecular FormulaC20H25ClFNO2
Molecular Weight365.88 g/mol
Exact Mass365.16
IUPAC Name2-[(2R)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C20H25ClFNO2/c1-2-20(12-24,13-25)11-17(23)9-14-3-5-15(6-4-14)18-10-16(21)7-8-19(18)22/h3-8,10,17,24-25H,2,9,11-13,23H2,1H3/t17-/m1/s1
InChIKeyGWVLQHIPAXDHHP-QGZVFWFLSA-N
XLogP3.79
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.88
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[(2R)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]-2-ethylpropane-1,3-diol (CID 130194058) is 2-[(2R)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[(2R)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[(2R)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]-2-ethylpropane-1,3-diol is CCC(CO)(CO)C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1.
What is the InChIKey of 2-[(2R)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]-2-ethylpropane-1,3-diol?
The InChIKey is GWVLQHIPAXDHHP-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25ClFNO2/c1-2-20(12-24,13-25)11-17(23)9-14-3-5-15(6-4-14)18-10-16(21)7-8-19(18)22/h3-8,10,17,24-25H,2,9,11-13,23H2,1H3/t17-/m1/s1.
What are the key properties of 2-[(2R)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]-2-ethylpropane-1,3-diol?
2-[(2R)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]-2-ethylpropane-1,3-diol has a molecular weight of 365.88 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 130194058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).