4-[2-[(cyclopropylamino)methyl]prop-2-enoxy]-3-(trifluoromethyl)benzonitrile

C15H15F3N2O — CID 103067392

IUPAC4-[2-[(cyclopropylamino)methyl]prop-2-enoxy]-3-(trifluoromethyl)benzonitrile
SMILESC=C(CNC1CC1)COc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C15H15F3N2O/c1-10(8-20-12-3-4-12)9-21-14-5-2-11(7-19)6-13(14)15(16,17)18/h2,5-6,12,20H,1,3-4,8-9H2
InChIKeyZERGPTHDUYDHKH-UHFFFAOYSA-N
MW296.29 g/mol
LogP3.26
Rot. Bonds6

About 4-[2-[(cyclopropylamino)methyl]prop-2-enoxy]-3-(trifluoromethyl)benzonitrile

4-[2-[(cyclopropylamino)methyl]prop-2-enoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 103067392) has the molecular formula C15H15F3N2O and a molecular weight of 296.29 g/mol. Its IUPAC name is 4-[2-[(cyclopropylamino)methyl]prop-2-enoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-[(cyclopropylamino)methyl]prop-2-enoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID103067392
Molecular FormulaC15H15F3N2O
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Name4-[2-[(cyclopropylamino)methyl]prop-2-enoxy]-3-(trifluoromethyl)benzonitrile
SMILESC=C(CNC1CC1)COc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C15H15F3N2O/c1-10(8-20-12-3-4-12)9-21-14-5-2-11(7-19)6-13(14)15(16,17)18/h2,5-6,12,20H,1,3-4,8-9H2
InChIKeyZERGPTHDUYDHKH-UHFFFAOYSA-N
XLogP3.26
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-cyano-2-(trifluoromethyl)phenoxy]-N-cyclopropylacetamide
CID 115467773
N-[2-[(2,5-difluorophenoxy)methyl]prop-2-enyl]cyclopropanamine
CID 103067234
4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile
CID 114472632
N-[2-[(2-fluoro-4-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine
CID 103066948
4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467673
4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 113315524
4-[(4-hydroxyphenyl)methoxy]-3-(trifluoromethyl)benzonitrile
CID 115467793
4-(4-cyanophenoxy)-3-(trifluoromethyl)benzonitrile
CID 115467720
4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467663
N-[2-[(4-methoxyphenoxy)methyl]prop-2-enyl]cyclopropanamine
CID 103066708
4-piperidin-4-yloxy-3-(trifluoromethyl)benzonitrile
CID 90751429
4-[(4-hydroxypiperidin-4-yl)methoxy]-3-(trifluoromethyl)benzonitrile
CID 115468045

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(cyclopropylamino)methyl]prop-2-enoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-[(cyclopropylamino)methyl]prop-2-enoxy]-3-(trifluoromethyl)benzonitrile (CID 103067392) is 4-[2-[(cyclopropylamino)methyl]prop-2-enoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-[(cyclopropylamino)methyl]prop-2-enoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-[(cyclopropylamino)methyl]prop-2-enoxy]-3-(trifluoromethyl)benzonitrile is C=C(CNC1CC1)COc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[2-[(cyclopropylamino)methyl]prop-2-enoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is ZERGPTHDUYDHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O/c1-10(8-20-12-3-4-12)9-21-14-5-2-11(7-19)6-13(14)15(16,17)18/h2,5-6,12,20H,1,3-4,8-9H2.
What are the key properties of 4-[2-[(cyclopropylamino)methyl]prop-2-enoxy]-3-(trifluoromethyl)benzonitrile?
4-[2-[(cyclopropylamino)methyl]prop-2-enoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 296.29 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(cyclopropylamino)methyl]prop-2-enoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 103067392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).