2-[4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetonitrile

C13H15F3N2O — CID 62301681

IUPAC2-[4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetonitrile
SMILESN#CCc1ccc(NCCCOCC(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)10-19-9-1-8-18-12-4-2-11(3-5-12)6-7-17/h2-5,18H,1,6,8-10H2
InChIKeySVHRWNKSCBRPTM-UHFFFAOYSA-N
MW272.27 g/mol
LogP3.13
Rot. Bonds7

About 2-[4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetonitrile

2-[4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetonitrile (PubChem CID 62301681) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 2-[4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetonitrile
PubChem CID62301681
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name2-[4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetonitrile
SMILESN#CCc1ccc(NCCCOCC(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)10-19-9-1-8-18-12-4-2-11(3-5-12)6-7-17/h2-5,18H,1,6,8-10H2
InChIKeySVHRWNKSCBRPTM-UHFFFAOYSA-N
XLogP3.13
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-propyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
CID 61491042
2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]phenyl]acetonitrile
CID 112589020
N-[4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetamide
CID 61491158
4-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 54962007
2-[4-(nonylamino)phenyl]acetonitrile
CID 63491741
3-N,3-N,4-trimethyl-1-N-[3-(2,2,2-trifluoroethoxy)propyl]benzene-1,3-diamine
CID 115378143
2-[4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile
CID 14579126
5-[4-(cyanomethyl)anilino]pentanoic acid
CID 103248140
2-[4-(3-ethylsulfonylpropylamino)phenyl]acetonitrile
CID 65093265
4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 61492510
4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 61492242
2-[4-(cyanomethylamino)phenyl]acetonitrile
CID 60720877

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetonitrile (CID 62301681) is 2-[4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetonitrile is N#CCc1ccc(NCCCOCC(F)(F)F)cc1.
What is the InChIKey of 2-[4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetonitrile?
The InChIKey is SVHRWNKSCBRPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c14-13(15,16)10-19-9-1-8-18-12-4-2-11(3-5-12)6-7-17/h2-5,18H,1,6,8-10H2.
What are the key properties of 2-[4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetonitrile?
2-[4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetonitrile has a molecular weight of 272.27 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetonitrile is sourced from PubChem (CID 62301681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).