4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile

C14H11F3N2O2 — CID 64579967

IUPAC4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCc2ccc(CO)o2)c(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O2/c15-14(16,17)12-5-9(6-18)1-4-13(12)19-7-10-2-3-11(8-20)21-10/h1-5,19-20H,7-8H2
InChIKeyUWGDJEDARGXEEF-UHFFFAOYSA-N
MW296.25 g/mol
LogP3.27
Rot. Bonds4

About 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile

4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile (PubChem CID 64579967) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile
PubChem CID64579967
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCc2ccc(CO)o2)c(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O2/c15-14(16,17)12-5-9(6-18)1-4-13(12)19-7-10-2-3-11(8-20)21-10/h1-5,19-20H,7-8H2
InChIKeyUWGDJEDARGXEEF-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile
CID 107807498
4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687054
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687047
4-[(3-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687061
4-(1,3-thiazol-5-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 62758132
4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 66407199
4-(1H-pyrrol-2-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 55060403
4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687029
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 102832314
4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile
CID 107444968
4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 66399170

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile (CID 64579967) is 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(NCc2ccc(CO)o2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is UWGDJEDARGXEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c15-14(16,17)12-5-9(6-18)1-4-13(12)19-7-10-2-3-11(8-20)21-10/h1-5,19-20H,7-8H2.
What are the key properties of 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile?
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 296.25 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 64579967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).