4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enenitrile

C11H9F3N2O — CID 170800585

IUPAC4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enenitrile
SMILESN#CCC=Cc1ccc(N)c(OC(F)(F)F)c1
InChIInChI=1S/C11H9F3N2O/c12-11(13,14)17-10-7-8(3-1-2-6-15)4-5-9(10)16/h1,3-5,7H,2,16H2
InChIKeyRCDFGVZYDCKVKQ-UHFFFAOYSA-N
MW242.20 g/mol
LogP3.09
Rot. Bonds3

About 4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enenitrile

4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enenitrile (PubChem CID 170800585) has the molecular formula C11H9F3N2O and a molecular weight of 242.20 g/mol. Its IUPAC name is 4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enenitrile.

Molecular Properties

Compound Name4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enenitrile
PubChem CID170800585
Molecular FormulaC11H9F3N2O
Molecular Weight242.20 g/mol
Exact Mass242.07
IUPAC Name4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enenitrile
SMILESN#CCC=Cc1ccc(N)c(OC(F)(F)F)c1
InChIInChI=1S/C11H9F3N2O/c12-11(13,14)17-10-7-8(3-1-2-6-15)4-5-9(10)16/h1,3-5,7H,2,16H2
InChIKeyRCDFGVZYDCKVKQ-UHFFFAOYSA-N
XLogP3.09
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromoprop-1-enyl)-2-(trifluoromethoxy)aniline
CID 169476326
5-(4-aminobut-1-enyl)-2-(trifluoromethoxy)aniline
CID 170487799
S-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170481019
4-(4-amino-3-bromophenyl)but-3-enenitrile
CID 170800749
4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-ynenitrile
CID 170475712
methyl 3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 169479669
5-(3-azidoprop-1-enyl)-2-(trifluoromethoxy)aniline
CID 169462590
4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enenitrile
CID 170800175
9H-fluoren-9-ylmethyl N-[3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
CID 169470459
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol
CID 169456410
4-pent-1-ynyl-2-(trifluoromethoxy)aniline
CID 146198843
4-(2-amino-4-pyridinyl)but-3-enenitrile
CID 170799120

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enenitrile?
The IUPAC name of 4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enenitrile (CID 170800585) is 4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enenitrile.
What is the SMILES notation for 4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enenitrile?
The canonical SMILES for 4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enenitrile is N#CCC=Cc1ccc(N)c(OC(F)(F)F)c1.
What is the InChIKey of 4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enenitrile?
The InChIKey is RCDFGVZYDCKVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O/c12-11(13,14)17-10-7-8(3-1-2-6-15)4-5-9(10)16/h1,3-5,7H,2,16H2.
What are the key properties of 4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enenitrile?
4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enenitrile has a molecular weight of 242.20 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enenitrile is sourced from PubChem (CID 170800585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).