4-[[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

C18H13F9N2O2 — CID 12001505

IUPAC4-[[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(COCC(F)(F)F)o2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H13F9N2O2/c19-16(20,21)9-29(12-2-1-11(6-28)15(5-12)18(25,26)27)7-13-3-4-14(31-13)8-30-10-17(22,23)24/h1-5H,7-10H2
InChIKeyCSDLVKWVRNKZEF-UHFFFAOYSA-N
MW460.30 g/mol
LogP5.82
Rot. Bonds7

About 4-[[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 12001505) has the molecular formula C18H13F9N2O2 and a molecular weight of 460.30 g/mol. Its IUPAC name is 4-[[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID12001505
Molecular FormulaC18H13F9N2O2
Molecular Weight460.30 g/mol
Exact Mass460.08
IUPAC Name4-[[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(COCC(F)(F)F)o2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H13F9N2O2/c19-16(20,21)9-29(12-2-1-11(6-28)15(5-12)18(25,26)27)7-13-3-4-14(31-13)8-30-10-17(22,23)24/h1-5H,7-10H2
InChIKeyCSDLVKWVRNKZEF-UHFFFAOYSA-N
XLogP5.82
TPSA49.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.30
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[5-(hydroxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86632191
4-[[5-[(E)-2-cyanoethenyl]furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87627126
2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-3-carbonitrile
CID 12001689
2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-5-carbonitrile
CID 87627584
4-[[5-(dimethylamino)-1,3,4-oxadiazol-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 89169407
4-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]-1,3-oxazole-2-carbonitrile
CID 86632212
4-[2H-tetrazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86632252
4-[(2,3-difluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 12001412
4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 162220380
4-[[5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87627033
4-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 12000705
4-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87471181

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 12001505) is 4-[[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N(Cc2ccc(COCC(F)(F)F)o2)CC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is CSDLVKWVRNKZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F9N2O2/c19-16(20,21)9-29(12-2-1-11(6-28)15(5-12)18(25,26)27)7-13-3-4-14(31-13)8-30-10-17(22,23)24/h1-5H,7-10H2.
What are the key properties of 4-[[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 460.30 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 12001505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).