3-(N-ethyl-2,3,4,5,6-pentafluoroanilino)-2-methylpropanenitrile

C12H11F5N2 — CID 54988147

IUPAC3-(N-ethyl-2,3,4,5,6-pentafluoroanilino)-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H11F5N2/c1-3-19(5-6(2)4-18)12-10(16)8(14)7(13)9(15)11(12)17/h6H,3,5H2,1-2H3
InChIKeyOHRLLCNFPFIQSO-UHFFFAOYSA-N
MW278.22 g/mol
LogP3.37
Rot. Bonds4

About 3-(N-ethyl-2,3,4,5,6-pentafluoroanilino)-2-methylpropanenitrile

3-(N-ethyl-2,3,4,5,6-pentafluoroanilino)-2-methylpropanenitrile (PubChem CID 54988147) has the molecular formula C12H11F5N2 and a molecular weight of 278.22 g/mol. Its IUPAC name is 3-(N-ethyl-2,3,4,5,6-pentafluoroanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(N-ethyl-2,3,4,5,6-pentafluoroanilino)-2-methylpropanenitrile
PubChem CID54988147
Molecular FormulaC12H11F5N2
Molecular Weight278.22 g/mol
Exact Mass278.08
IUPAC Name3-(N-ethyl-2,3,4,5,6-pentafluoroanilino)-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H11F5N2/c1-3-19(5-6(2)4-18)12-10(16)8(14)7(13)9(15)11(12)17/h6H,3,5H2,1-2H3
InChIKeyOHRLLCNFPFIQSO-UHFFFAOYSA-N
XLogP3.37
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-difluoro-2-pyridinyl)-ethylamino]-2-methylpropanenitrile
CID 112675420
3-[N-ethyl-2-fluoro-4-[(1S)-1-hydroxyethyl]anilino]-2-methylpropanenitrile
CID 55183748
3-(2,6-dichloro-N-ethyl-4-nitroanilino)-2-methylpropanenitrile
CID 106891217
3-[4-(1-aminoethyl)-N-ethylanilino]-2-methylpropanenitrile
CID 54988524
3-[ethyl-(3-methylpyrazin-2-yl)amino]-2-methylpropanenitrile
CID 83065176
3-[(5-aminopyrazin-2-yl)-ethylamino]-2-methylpropanenitrile
CID 80653025
4-[2-cyanopropyl(ethyl)amino]-2,6-dimethylpyridine-3-carbonitrile
CID 81060184
3-[ethyl(quinazolin-2-yl)amino]-2-methylpropanenitrile
CID 114788703
3-[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanenitrile
CID 54988097
5-[2-cyanopropyl(ethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63758874
3-(3-acetyl-4-amino-N-ethylanilino)-2-methylpropanenitrile
CID 104612585
3-[N-ethyl-2-[1-(methylamino)ethyl]anilino]-2-methylpropanenitrile
CID 54988672

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethyl-2,3,4,5,6-pentafluoroanilino)-2-methylpropanenitrile?
The IUPAC name of 3-(N-ethyl-2,3,4,5,6-pentafluoroanilino)-2-methylpropanenitrile (CID 54988147) is 3-(N-ethyl-2,3,4,5,6-pentafluoroanilino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(N-ethyl-2,3,4,5,6-pentafluoroanilino)-2-methylpropanenitrile?
The canonical SMILES for 3-(N-ethyl-2,3,4,5,6-pentafluoroanilino)-2-methylpropanenitrile is CCN(CC(C)C#N)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-(N-ethyl-2,3,4,5,6-pentafluoroanilino)-2-methylpropanenitrile?
The InChIKey is OHRLLCNFPFIQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5N2/c1-3-19(5-6(2)4-18)12-10(16)8(14)7(13)9(15)11(12)17/h6H,3,5H2,1-2H3.
What are the key properties of 3-(N-ethyl-2,3,4,5,6-pentafluoroanilino)-2-methylpropanenitrile?
3-(N-ethyl-2,3,4,5,6-pentafluoroanilino)-2-methylpropanenitrile has a molecular weight of 278.22 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-2,3,4,5,6-pentafluoroanilino)-2-methylpropanenitrile is sourced from PubChem (CID 54988147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).