4-[(4-methoxyoxan-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile

C15H17F3N2O2 — CID 133400079

IUPAC4-[(4-methoxyoxan-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile
SMILESCOC1(CNc2ccc(C#N)cc2C(F)(F)F)CCOCC1
InChIInChI=1S/C15H17F3N2O2/c1-21-14(4-6-22-7-5-14)10-20-13-3-2-11(9-19)8-12(13)15(16,17)18/h2-3,8,20H,4-7,10H2,1H3
InChIKeyANKQJBXILUBFCF-UHFFFAOYSA-N
MW314.31 g/mol
LogP3.18
Rot. Bonds4

About 4-[(4-methoxyoxan-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile

4-[(4-methoxyoxan-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile (PubChem CID 133400079) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 4-[(4-methoxyoxan-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4-methoxyoxan-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile
PubChem CID133400079
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name4-[(4-methoxyoxan-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile
SMILESCOC1(CNc2ccc(C#N)cc2C(F)(F)F)CCOCC1
InChIInChI=1S/C15H17F3N2O2/c1-21-14(4-6-22-7-5-14)10-20-13-3-2-11(9-19)8-12(13)15(16,17)18/h2-3,8,20H,4-7,10H2,1H3
InChIKeyANKQJBXILUBFCF-UHFFFAOYSA-N
XLogP3.18
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-methoxyoxan-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 133399975
5-fluoro-2-[(4-methoxyoxan-4-yl)methylamino]benzonitrile
CID 133400000
N-[(3-methoxyoxolan-3-yl)methyl]-2-(trifluoromethyl)aniline
CID 104762720
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile
CID 104762754
N-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 103989738
5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile
CID 104705560
4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile
CID 107444968
4-[(1-methoxycyclobutyl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 103989797
2-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)aniline
CID 104762729
4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687047
N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline
CID 133399860

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyoxan-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4-methoxyoxan-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile (CID 133400079) is 4-[(4-methoxyoxan-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4-methoxyoxan-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4-methoxyoxan-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile is COC1(CNc2ccc(C#N)cc2C(F)(F)F)CCOCC1.
What is the InChIKey of 4-[(4-methoxyoxan-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is ANKQJBXILUBFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-21-14(4-6-22-7-5-14)10-20-13-3-2-11(9-19)8-12(13)15(16,17)18/h2-3,8,20H,4-7,10H2,1H3.
What are the key properties of 4-[(4-methoxyoxan-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
4-[(4-methoxyoxan-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 314.31 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyoxan-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133400079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).