3-bromo-4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethoxy]-5-methoxybenzonitrile

C17H13BrF3NO3 — CID 167961153

IUPAC3-bromo-4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Br)c1OC[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13BrF3NO3/c1-24-15-7-10(8-22)6-13(18)16(15)25-9-14(23)11-2-4-12(5-3-11)17(19,20)21/h2-7,14,23H,9H2,1H3/t14-/m0/s1
InChIKeyDOJGZQOAFBHPDU-AWEZNQCLSA-N
MW416.19 g/mol
LogP4.46
Rot. Bonds5

About 3-bromo-4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethoxy]-5-methoxybenzonitrile

3-bromo-4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethoxy]-5-methoxybenzonitrile (PubChem CID 167961153) has the molecular formula C17H13BrF3NO3 and a molecular weight of 416.19 g/mol. Its IUPAC name is 3-bromo-4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethoxy]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethoxy]-5-methoxybenzonitrile
PubChem CID167961153
Molecular FormulaC17H13BrF3NO3
Molecular Weight416.19 g/mol
Exact Mass415.00
IUPAC Name3-bromo-4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(Br)c1OC[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13BrF3NO3/c1-24-15-7-10(8-22)6-13(18)16(15)25-9-14(23)11-2-4-12(5-3-11)17(19,20)21/h2-7,14,23H,9H2,1H3/t14-/m0/s1
InChIKeyDOJGZQOAFBHPDU-AWEZNQCLSA-N
XLogP4.46
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.19
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile
CID 19618052
3-bromo-5-methoxy-4-pentoxybenzonitrile
CID 22682982
3-bromo-5-methoxy-4-phenacyloxybenzonitrile
CID 2975409
3-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethoxy]-4-methylbenzonitrile
CID 109416668
3-chloro-4-[2-(4-cyanophenyl)-2-hydroxyethoxy]-5-ethoxybenzonitrile
CID 154751151
3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzonitrile
CID 22688048
4-[2-(4-cyanophenoxy)-1-hydroxyethyl]benzonitrile
CID 109412889
2-(2-bromo-5-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 65148021
2-(2-methoxyphenoxy)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 117242621
3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63899805
4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 115481025
3-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol
CID 63899803

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethoxy]-5-methoxybenzonitrile?
The IUPAC name of 3-bromo-4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethoxy]-5-methoxybenzonitrile (CID 167961153) is 3-bromo-4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethoxy]-5-methoxybenzonitrile.
What is the SMILES notation for 3-bromo-4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethoxy]-5-methoxybenzonitrile?
The canonical SMILES for 3-bromo-4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethoxy]-5-methoxybenzonitrile is COc1cc(C#N)cc(Br)c1OC[C@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-bromo-4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethoxy]-5-methoxybenzonitrile?
The InChIKey is DOJGZQOAFBHPDU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H13BrF3NO3/c1-24-15-7-10(8-22)6-13(18)16(15)25-9-14(23)11-2-4-12(5-3-11)17(19,20)21/h2-7,14,23H,9H2,1H3/t14-/m0/s1.
What are the key properties of 3-bromo-4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethoxy]-5-methoxybenzonitrile?
3-bromo-4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethoxy]-5-methoxybenzonitrile has a molecular weight of 416.19 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethoxy]-5-methoxybenzonitrile is sourced from PubChem (CID 167961153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).