4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile

C14H11F3N2O2 — CID 63905154

IUPAC4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCC(O)c2ccco2)cc1C(F)(F)F
InChIInChI=1S/C14H11F3N2O2/c15-14(16,17)11-6-10(4-3-9(11)7-18)19-8-12(20)13-2-1-5-21-13/h1-6,12,19-20H,8H2
InChIKeyCGGSVBOHKUMTJF-UHFFFAOYSA-N
MW296.25 g/mol
LogP3.32
Rot. Bonds4

About 4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile

4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 63905154) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is 4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID63905154
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCC(O)c2ccco2)cc1C(F)(F)F
InChIInChI=1S/C14H11F3N2O2/c15-14(16,17)11-6-10(4-3-9(11)7-18)19-8-12(20)13-2-1-5-21-13/h1-6,12,19-20H,8H2
InChIKeyCGGSVBOHKUMTJF-UHFFFAOYSA-N
XLogP3.32
TPSA69.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Hydroxy-2-(5-methylfuran-2-yl)ethyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 49676711
1-(2-(Furan-2-yl)-2-hydroxypropyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 71782647
4-[[2-(Furan-2-yl)-2-hydroxyethyl]amino]-3-(trifluoromethyl)benzonitrile
CID 71874969
(S)-1-(2-furyl)-3-[3-(3,4-xylyl)ureido]-1-propanol
CID 96350345
1-(3-(Furan-2-yl)-3-hydroxypropyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 71787778
4-[[(2R)-1-(furan-2-yl)-3-hydroxypropan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 11347420
(Z)-2-cyano-5-(furan-2-yl)-3,5-dihydroxy-N-[4-(trifluoromethyl)phenyl]pent-2-enamide
CID 59890556
(Z)-2-cyano-3-(furan-2-yl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 67841718
2-cyano-3-(furan-2-yl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 67841723
5-{[[4-Cyano-3-(trifluoromethyl)phenyl](2,2,2-trifluoroethyl)amino]methyl}-2-furoic Acid
CID 86632188
4-[{[5-(Hydroxymethyl)-2-furyl]methyl}(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86632191
4-[[(2R)-1-(furan-2-yl)-3-hydroxypropan-2-yl]amino]-2-(trifluoromethyl)benzonitrile;4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 161778967

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile (CID 63905154) is 4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NCC(O)c2ccco2)cc1C(F)(F)F.
What is the InChIKey of 4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is CGGSVBOHKUMTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c15-14(16,17)11-6-10(4-3-9(11)7-18)19-8-12(20)13-2-1-5-21-13/h1-6,12,19-20H,8H2.
What are the key properties of 4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 296.25 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 63905154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).