2-[4-fluoro-6-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]acetonitrile

C17H10F4N2O — CID 118850305

IUPAC2-[4-fluoro-6-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]acetonitrile
SMILESN#CCc1c[nH]c2cc(-c3ccc(OC(F)(F)F)cc3)cc(F)c12
InChIInChI=1S/C17H10F4N2O/c18-14-7-12(8-15-16(14)11(5-6-22)9-23-15)10-1-3-13(4-2-10)24-17(19,20)21/h1-4,7-9,23H,5H2
InChIKeyKKDXMORVLIMNNH-UHFFFAOYSA-N
MW334.27 g/mol
LogP4.94
Rot. Bonds3

About 2-[4-fluoro-6-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]acetonitrile

2-[4-fluoro-6-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]acetonitrile (PubChem CID 118850305) has the molecular formula C17H10F4N2O and a molecular weight of 334.27 g/mol. Its IUPAC name is 2-[4-fluoro-6-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-fluoro-6-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]acetonitrile
PubChem CID118850305
Molecular FormulaC17H10F4N2O
Molecular Weight334.27 g/mol
Exact Mass334.07
IUPAC Name2-[4-fluoro-6-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]acetonitrile
SMILESN#CCc1c[nH]c2cc(-c3ccc(OC(F)(F)F)cc3)cc(F)c12
InChIInChI=1S/C17H10F4N2O/c18-14-7-12(8-15-16(14)11(5-6-22)9-23-15)10-1-3-13(4-2-10)24-17(19,20)21/h1-4,7-9,23H,5H2
InChIKeyKKDXMORVLIMNNH-UHFFFAOYSA-N
XLogP4.94
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]acetonitrile
CID 118806085
2-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]acetonitrile
CID 133094237
3-fluoro-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one
CID 133091567
2-[2,5-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile
CID 133094062
2-[2-chloro-5-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile
CID 119011409
1-fluoro-3,5-bis[4-(trifluoromethoxy)phenyl]benzene
CID 164895353
2-fluoro-1-(trifluoromethoxy)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845597
2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 175684292
2-[4-fluoro-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]acetic acid
CID 118827528
2-[4-chloro-3-[4-(trifluoromethoxy)phenyl]phenyl]acetonitrile
CID 134631021
2-[6-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-3-yl]acetonitrile
CID 166371918
2-[6-(trifluoromethoxy)-1H-indol-3-yl]ethanamine
CID 34176010

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-6-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]acetonitrile?
The IUPAC name of 2-[4-fluoro-6-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]acetonitrile (CID 118850305) is 2-[4-fluoro-6-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]acetonitrile.
What is the SMILES notation for 2-[4-fluoro-6-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]acetonitrile?
The canonical SMILES for 2-[4-fluoro-6-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]acetonitrile is N#CCc1c[nH]c2cc(-c3ccc(OC(F)(F)F)cc3)cc(F)c12.
What is the InChIKey of 2-[4-fluoro-6-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]acetonitrile?
The InChIKey is KKDXMORVLIMNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N2O/c18-14-7-12(8-15-16(14)11(5-6-22)9-23-15)10-1-3-13(4-2-10)24-17(19,20)21/h1-4,7-9,23H,5H2.
What are the key properties of 2-[4-fluoro-6-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]acetonitrile?
2-[4-fluoro-6-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]acetonitrile has a molecular weight of 334.27 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-6-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]acetonitrile is sourced from PubChem (CID 118850305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).