2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile

C13H13F3N2O2 — CID 103847650

IUPAC2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCC1(O)CCOC1
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)10-1-2-11(9(5-10)6-17)18-7-12(19)3-4-20-8-12/h1-2,5,18-19H,3-4,7-8H2
InChIKeyPOISMLZTTHNBEW-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.14
Rot. Bonds3

About 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile

2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 103847650) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID103847650
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCC1(O)CCOC1
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)10-1-2-11(9(5-10)6-17)18-7-12(19)3-4-20-8-12/h1-2,5,18-19H,3-4,7-8H2
InChIKeyPOISMLZTTHNBEW-UHFFFAOYSA-N
XLogP2.14
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-5-(trifluoromethyl)benzonitrile
CID 133375968
3-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]benzonitrile
CID 103865995
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 133459087
2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
CID 112556126
4-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]oxan-4-ol
CID 79839410
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
1-[[2-fluoro-5-(trifluoromethyl)anilino]methyl]cyclopentan-1-ol
CID 65210798
2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
2-[(1-hydroxycyclopentyl)methylamino]-5-methylbenzonitrile
CID 107931300
3-[2-cyano-4-(trifluoromethyl)anilino]propanamide
CID 43553728
2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 55100935
2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile
CID 115911107

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile (CID 103847650) is 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1NCC1(O)CCOC1.
What is the InChIKey of 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is POISMLZTTHNBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c14-13(15,16)10-1-2-11(9(5-10)6-17)18-7-12(19)3-4-20-8-12/h1-2,5,18-19H,3-4,7-8H2.
What are the key properties of 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 286.25 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 103847650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).