2-[3-bromo-5-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetonitrile

C16H11BrF3NO — CID 70259968

IUPAC2-[3-bromo-5-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetonitrile
SMILESN#CCc1cc(Br)cc(OCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H11BrF3NO/c17-14-7-12(5-6-21)8-15(9-14)22-10-11-1-3-13(4-2-11)16(18,19)20/h1-4,7-9H,5,10H2
InChIKeyUQVORHHBQDTMMW-UHFFFAOYSA-N
MW370.17 g/mol
LogP5.11
Rot. Bonds4

About 2-[3-bromo-5-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetonitrile

2-[3-bromo-5-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetonitrile (PubChem CID 70259968) has the molecular formula C16H11BrF3NO and a molecular weight of 370.17 g/mol. Its IUPAC name is 2-[3-bromo-5-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-bromo-5-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetonitrile
PubChem CID70259968
Molecular FormulaC16H11BrF3NO
Molecular Weight370.17 g/mol
Exact Mass369.00
IUPAC Name2-[3-bromo-5-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetonitrile
SMILESN#CCc1cc(Br)cc(OCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C16H11BrF3NO/c17-14-7-12(5-6-21)8-15(9-14)22-10-11-1-3-13(4-2-11)16(18,19)20/h1-4,7-9H,5,10H2
InChIKeyUQVORHHBQDTMMW-UHFFFAOYSA-N
XLogP5.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.17
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
2-[3-[(4-fluorophenyl)methoxy]phenyl]acetonitrile
CID 170886344
2-[4-[3-bromo-5-(trifluoromethyl)phenyl]sulfanylphenyl]acetonitrile
CID 19764848
1-bromo-3-phenylmethoxy-5-(trifluoromethoxy)benzene
CID 53216974
2-[4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile
CID 14579126
2-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanamine
CID 105348964
1-tert-butyl-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]benzene
CID 69208043
2-[3-oxo-5-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]acetonitrile
CID 141082757
[3-bromo-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methanol
CID 63051638
5-bromo-2-[[4-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 63530168
(2R)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-amine
CID 56989773
1-bromo-3-[(4-ethylphenyl)methoxy]-5-fluorobenzene
CID 81332352

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetonitrile?
The IUPAC name of 2-[3-bromo-5-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetonitrile (CID 70259968) is 2-[3-bromo-5-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-bromo-5-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[3-bromo-5-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetonitrile is N#CCc1cc(Br)cc(OCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[3-bromo-5-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetonitrile?
The InChIKey is UQVORHHBQDTMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3NO/c17-14-7-12(5-6-21)8-15(9-14)22-10-11-1-3-13(4-2-11)16(18,19)20/h1-4,7-9H,5,10H2.
What are the key properties of 2-[3-bromo-5-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetonitrile?
2-[3-bromo-5-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetonitrile has a molecular weight of 370.17 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetonitrile is sourced from PubChem (CID 70259968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).