4-[1-[(3,5,6-trifluoro-2-pyridinyl)amino]ethyl]benzonitrile

C14H10F3N3 — CID 106192772

IUPAC4-[1-[(3,5,6-trifluoro-2-pyridinyl)amino]ethyl]benzonitrile
SMILESCC(Nc1nc(F)c(F)cc1F)c1ccc(C#N)cc1
InChIInChI=1S/C14H10F3N3/c1-8(10-4-2-9(7-18)3-5-10)19-14-12(16)6-11(15)13(17)20-14/h2-6,8H,1H3,(H,19,20)
InChIKeyTYJQUBIVPRMGJD-UHFFFAOYSA-N
MW277.25 g/mol
LogP3.54
Rot. Bonds3

About 4-[1-[(3,5,6-trifluoro-2-pyridinyl)amino]ethyl]benzonitrile

4-[1-[(3,5,6-trifluoro-2-pyridinyl)amino]ethyl]benzonitrile (PubChem CID 106192772) has the molecular formula C14H10F3N3 and a molecular weight of 277.25 g/mol. Its IUPAC name is 4-[1-[(3,5,6-trifluoro-2-pyridinyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(3,5,6-trifluoro-2-pyridinyl)amino]ethyl]benzonitrile
PubChem CID106192772
Molecular FormulaC14H10F3N3
Molecular Weight277.25 g/mol
Exact Mass277.08
IUPAC Name4-[1-[(3,5,6-trifluoro-2-pyridinyl)amino]ethyl]benzonitrile
SMILESCC(Nc1nc(F)c(F)cc1F)c1ccc(C#N)cc1
InChIInChI=1S/C14H10F3N3/c1-8(10-4-2-9(7-18)3-5-10)19-14-12(16)6-11(15)13(17)20-14/h2-6,8H,1H3,(H,19,20)
InChIKeyTYJQUBIVPRMGJD-UHFFFAOYSA-N
XLogP3.54
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
4-[1-(2,6-difluoro-3-methylanilino)ethyl]benzonitrile
CID 82818775
4-[1-(5-fluoro-2-methylanilino)ethyl]benzonitrile
CID 43195440
4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile
CID 107610420
3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid
CID 43728169
6-[[(1S)-1-(4-cyanophenyl)ethyl]amino]pyridine-3-carbonitrile
CID 93318179
2-chloro-6-[1-(4-fluorophenyl)ethylamino]pyridine-4-carbonitrile
CID 83073840
4-[1-[(6-methyl-2-pyridinyl)amino]ethyl]benzonitrile
CID 54936470
4-[1-(naphthalen-2-ylamino)ethyl]benzonitrile
CID 43680303
2-chloro-6-[1-(4-chlorophenyl)ethylamino]pyridine-4-carbonitrile
CID 83074609
4-[1-(4-chloro-2-methylanilino)ethyl]benzonitrile
CID 43111374
4-[1-(propan-2-ylamino)ethyl]benzonitrile
CID 43190054

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3,5,6-trifluoro-2-pyridinyl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(3,5,6-trifluoro-2-pyridinyl)amino]ethyl]benzonitrile (CID 106192772) is 4-[1-[(3,5,6-trifluoro-2-pyridinyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(3,5,6-trifluoro-2-pyridinyl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(3,5,6-trifluoro-2-pyridinyl)amino]ethyl]benzonitrile is CC(Nc1nc(F)c(F)cc1F)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[(3,5,6-trifluoro-2-pyridinyl)amino]ethyl]benzonitrile?
The InChIKey is TYJQUBIVPRMGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3/c1-8(10-4-2-9(7-18)3-5-10)19-14-12(16)6-11(15)13(17)20-14/h2-6,8H,1H3,(H,19,20).
What are the key properties of 4-[1-[(3,5,6-trifluoro-2-pyridinyl)amino]ethyl]benzonitrile?
4-[1-[(3,5,6-trifluoro-2-pyridinyl)amino]ethyl]benzonitrile has a molecular weight of 277.25 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3,5,6-trifluoro-2-pyridinyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 106192772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).