4-[2-(1-aminoethyl)-4-fluorophenoxy]-2-(trifluoromethyl)benzonitrile

C16H12F4N2O — CID 11702559

IUPAC4-[2-(1-aminoethyl)-4-fluorophenoxy]-2-(trifluoromethyl)benzonitrile
SMILESCC(N)c1cc(F)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H12F4N2O/c1-9(22)13-6-11(17)3-5-15(13)23-12-4-2-10(8-21)14(7-12)16(18,19)20/h2-7,9H,22H2,1H3
InChIKeyYXBYBTCTALPFAO-UHFFFAOYSA-N
MW324.28 g/mol
LogP4.53
Rot. Bonds3

About 4-[2-(1-aminoethyl)-4-fluorophenoxy]-2-(trifluoromethyl)benzonitrile

4-[2-(1-aminoethyl)-4-fluorophenoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 11702559) has the molecular formula C16H12F4N2O and a molecular weight of 324.28 g/mol. Its IUPAC name is 4-[2-(1-aminoethyl)-4-fluorophenoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(1-aminoethyl)-4-fluorophenoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID11702559
Molecular FormulaC16H12F4N2O
Molecular Weight324.28 g/mol
Exact Mass324.09
IUPAC Name4-[2-(1-aminoethyl)-4-fluorophenoxy]-2-(trifluoromethyl)benzonitrile
SMILESCC(N)c1cc(F)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H12F4N2O/c1-9(22)13-6-11(17)3-5-15(13)23-12-4-2-10(8-21)14(7-12)16(18,19)20/h2-7,9H,22H2,1H3
InChIKeyYXBYBTCTALPFAO-UHFFFAOYSA-N
XLogP4.53
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-amino-5-fluorophenoxy)-2-(trifluoromethyl)benzonitrile
CID 43363934
4-(2-fluoro-3-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 107658030
1-[5-fluoro-2-(4-nitrophenoxy)phenyl]ethanamine
CID 61031257
(1S)-1-[2-(3-bromo-4-fluorophenoxy)-5-fluorophenyl]ethanamine
CID 83234046
2-[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]-6-fluorobenzonitrile
CID 78938120
[4-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]phenyl]methanol
CID 55182628
4-(4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43138559
3-[2-(1-aminoethyl)-4-fluorophenoxy]-N,N-dimethylaniline
CID 61229682
3-[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]-N,N-dimethylaniline
CID 78938251
2-(1-aminoethyl)-5-fluorobenzonitrile
CID 103845918
4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43320722
1-[2-(3-bromo-5-fluorophenoxy)-5-fluorophenyl]ethanamine
CID 81331401

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-aminoethyl)-4-fluorophenoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-(1-aminoethyl)-4-fluorophenoxy]-2-(trifluoromethyl)benzonitrile (CID 11702559) is 4-[2-(1-aminoethyl)-4-fluorophenoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-(1-aminoethyl)-4-fluorophenoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-(1-aminoethyl)-4-fluorophenoxy]-2-(trifluoromethyl)benzonitrile is CC(N)c1cc(F)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-(1-aminoethyl)-4-fluorophenoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is YXBYBTCTALPFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N2O/c1-9(22)13-6-11(17)3-5-15(13)23-12-4-2-10(8-21)14(7-12)16(18,19)20/h2-7,9H,22H2,1H3.
What are the key properties of 4-[2-(1-aminoethyl)-4-fluorophenoxy]-2-(trifluoromethyl)benzonitrile?
4-[2-(1-aminoethyl)-4-fluorophenoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 324.28 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-aminoethyl)-4-fluorophenoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11702559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).