2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile;2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-3-phenylpropanenitrile

C35H20F10N4 — CID 159633662

IUPAC2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile;2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-3-phenylpropanenitrile
SMILESN#CC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)cn1.N#CC(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)cn1
InChIInChI=1S/C21H13F5N2.C14H7F5N2/c22-17-6-7-19(28-12-17)20(13-27,11-14-4-2-1-3-5-14)15-8-16(21(24,25)26)10-18(23)9-15;15-10-1-2-13(21-7-10)12(6-20)8-3-9(14(17,18)19)5-11(16)4-8/h1-10,12H,11H2;1-5,7,12H
InChIKeyMPLPFGSUWRPLPV-UHFFFAOYSA-N
MW686.55 g/mol
LogP9.47
Rot. Bonds6

About 2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile;2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-3-phenylpropanenitrile

2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile;2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-3-phenylpropanenitrile (PubChem CID 159633662) has the molecular formula C35H20F10N4 and a molecular weight of 686.55 g/mol. Its IUPAC name is 2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile;2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-3-phenylpropanenitrile.

Molecular Properties

Compound Name2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile;2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-3-phenylpropanenitrile
PubChem CID159633662
Molecular FormulaC35H20F10N4
Molecular Weight686.55 g/mol
Exact Mass686.15
IUPAC Name2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile;2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-3-phenylpropanenitrile
SMILESN#CC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)cn1.N#CC(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)cn1
InChIInChI=1S/C21H13F5N2.C14H7F5N2/c22-17-6-7-19(28-12-17)20(13-27,11-14-4-2-1-3-5-14)15-8-16(21(24,25)26)10-18(23)9-15;15-10-1-2-13(21-7-10)12(6-20)8-3-9(14(17,18)19)5-11(16)4-8/h1-10,12H,11H2;1-5,7,12H
InChIKeyMPLPFGSUWRPLPV-UHFFFAOYSA-N
XLogP9.47
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.55
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-trifluoro-2-[[(1S)-1-(5-fluoro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamoylamino]propanoic acid
CID 58921639
(2R)-3,3,3-trifluoro-N-[(2R)-2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-phenylpropanamide
CID 143689138
1-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]ethanol
CID 143474316
1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-propan-2-ylurea
CID 58921184
acetylene;2-[(1S,3Z)-3-ethenyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]hexa-3,5-dienyl]-5-fluoropyridine;methanamine
CID 143689279
N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-methylpropan-1-amine
CID 58920848
N-benzyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethanamine
CID 71195612
[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 162540699
1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 58921540
(2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol
CID 58920354
N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine
CID 58920095
(2S)-3-[4-[(2R)-2-cyano-2-phenyl-2-pyridin-2-ylethyl]phenyl]-2-phenyl-2-pyridin-2-ylpropanenitrile
CID 92530275

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile;2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-3-phenylpropanenitrile?
The IUPAC name of 2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile;2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-3-phenylpropanenitrile (CID 159633662) is 2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile;2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-3-phenylpropanenitrile.
What is the SMILES notation for 2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile;2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-3-phenylpropanenitrile?
The canonical SMILES for 2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile;2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-3-phenylpropanenitrile is N#CC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)cn1.N#CC(c1cc(F)cc(C(F)(F)F)c1)c1ccc(F)cn1.
What is the InChIKey of 2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile;2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-3-phenylpropanenitrile?
The InChIKey is MPLPFGSUWRPLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5N2.C14H7F5N2/c22-17-6-7-19(28-12-17)20(13-27,11-14-4-2-1-3-5-14)15-8-16(21(24,25)26)10-18(23)9-15;15-10-1-2-13(21-7-10)12(6-20)8-3-9(14(17,18)19)5-11(16)4-8/h1-10,12H,11H2;1-5,7,12H.
What are the key properties of 2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile;2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-3-phenylpropanenitrile?
2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile;2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-3-phenylpropanenitrile has a molecular weight of 686.55 g/mol, XLogP of 9.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile;2-(5-fluoro-2-pyridinyl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-3-phenylpropanenitrile is sourced from PubChem (CID 159633662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).