2-(4-butyl-3,5,6-trifluoro-2-pyridinyl)-2-naphthalen-1-ylacetonitrile

C21H17F3N2 — CID 15212041

IUPAC2-(4-butyl-3,5,6-trifluoro-2-pyridinyl)-2-naphthalen-1-ylacetonitrile
SMILESCCCCc1c(F)c(F)nc(C(C#N)c2cccc3ccccc23)c1F
InChIInChI=1S/C21H17F3N2/c1-2-3-9-16-18(22)20(26-21(24)19(16)23)17(12-25)15-11-6-8-13-7-4-5-10-14(13)15/h4-8,10-11,17H,2-3,9H2,1H3
InChIKeyVOVGOCKGABBXKW-UHFFFAOYSA-N
MW354.38 g/mol
LogP5.65
Rot. Bonds5

About 2-(4-butyl-3,5,6-trifluoro-2-pyridinyl)-2-naphthalen-1-ylacetonitrile

2-(4-butyl-3,5,6-trifluoro-2-pyridinyl)-2-naphthalen-1-ylacetonitrile (PubChem CID 15212041) has the molecular formula C21H17F3N2 and a molecular weight of 354.38 g/mol. Its IUPAC name is 2-(4-butyl-3,5,6-trifluoro-2-pyridinyl)-2-naphthalen-1-ylacetonitrile.

Molecular Properties

Compound Name2-(4-butyl-3,5,6-trifluoro-2-pyridinyl)-2-naphthalen-1-ylacetonitrile
PubChem CID15212041
Molecular FormulaC21H17F3N2
Molecular Weight354.38 g/mol
Exact Mass354.13
IUPAC Name2-(4-butyl-3,5,6-trifluoro-2-pyridinyl)-2-naphthalen-1-ylacetonitrile
SMILESCCCCc1c(F)c(F)nc(C(C#N)c2cccc3ccccc23)c1F
InChIInChI=1S/C21H17F3N2/c1-2-3-9-16-18(22)20(26-21(24)19(16)23)17(12-25)15-11-6-8-13-7-4-5-10-14(13)15/h4-8,10-11,17H,2-3,9H2,1H3
InChIKeyVOVGOCKGABBXKW-UHFFFAOYSA-N
XLogP5.65
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.38
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-butyl-3,5,6-trifluoro-2-pyridinyl)-2-naphthalen-1-ylacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-naphthalen-1-ylbutanenitrile
CID 132595059
2-naphthalen-1-yl-2-pyrazin-2-ylacetonitrile
CID 116833408
ethyl 2-cyano-2-naphthalen-1-ylacetate
CID 11031963
9,10-dibutylanthracene
CID 605822
1-butylnaphthalene;ethane
CID 142087052
1,2-dibutylnaphthalene;naphthalene
CID 157292740
1-[(2R)-butan-2-yl]naphthalene;pentane
CID 142150914
1,2-dibutyl-3-propan-2-ylnaphthalene
CID 154241338
4-butyl-3-fluoro-2-iodoquinoline
CID 11348043
2-[hydroxy(naphthalen-1-yl)methyl]pentanenitrile
CID 79412199
ethyl (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate
CID 8812800
azane;1-butylnaphthalene;methane
CID 174691035

Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-3,5,6-trifluoro-2-pyridinyl)-2-naphthalen-1-ylacetonitrile?
The IUPAC name of 2-(4-butyl-3,5,6-trifluoro-2-pyridinyl)-2-naphthalen-1-ylacetonitrile (CID 15212041) is 2-(4-butyl-3,5,6-trifluoro-2-pyridinyl)-2-naphthalen-1-ylacetonitrile.
What is the SMILES notation for 2-(4-butyl-3,5,6-trifluoro-2-pyridinyl)-2-naphthalen-1-ylacetonitrile?
The canonical SMILES for 2-(4-butyl-3,5,6-trifluoro-2-pyridinyl)-2-naphthalen-1-ylacetonitrile is CCCCc1c(F)c(F)nc(C(C#N)c2cccc3ccccc23)c1F.
What is the InChIKey of 2-(4-butyl-3,5,6-trifluoro-2-pyridinyl)-2-naphthalen-1-ylacetonitrile?
The InChIKey is VOVGOCKGABBXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2/c1-2-3-9-16-18(22)20(26-21(24)19(16)23)17(12-25)15-11-6-8-13-7-4-5-10-14(13)15/h4-8,10-11,17H,2-3,9H2,1H3.
What are the key properties of 2-(4-butyl-3,5,6-trifluoro-2-pyridinyl)-2-naphthalen-1-ylacetonitrile?
2-(4-butyl-3,5,6-trifluoro-2-pyridinyl)-2-naphthalen-1-ylacetonitrile has a molecular weight of 354.38 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-3,5,6-trifluoro-2-pyridinyl)-2-naphthalen-1-ylacetonitrile is sourced from PubChem (CID 15212041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).