[2-[4-methyl-6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]cyclopentylidene]cyanamide

C13H14F3N3 — CID 162545622

IUPAC[2-[4-methyl-6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]cyclopentylidene]cyanamide
SMILESCC1C=C(C(F)(F)F)N=CC1C1CCC/C1=N\C#N
InChIInChI=1S/C13H14F3N3/c1-8-5-12(13(14,15)16)18-6-10(8)9-3-2-4-11(9)19-7-17/h5-6,8-10H,2-4H2,1H3/b19-11+
InChIKeyFVSJNFKRPAZWDV-YBFXNURJSA-N
MW269.27 g/mol
LogP3.49
Rot. Bonds1

About [2-[4-methyl-6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]cyclopentylidene]cyanamide

[2-[4-methyl-6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]cyclopentylidene]cyanamide (PubChem CID 162545622) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is [2-[4-methyl-6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]cyclopentylidene]cyanamide.

Molecular Properties

Compound Name[2-[4-methyl-6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]cyclopentylidene]cyanamide
PubChem CID162545622
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name[2-[4-methyl-6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]cyclopentylidene]cyanamide
SMILESCC1C=C(C(F)(F)F)N=CC1C1CCC/C1=N\C#N
InChIInChI=1S/C13H14F3N3/c1-8-5-12(13(14,15)16)18-6-10(8)9-3-2-4-11(9)19-7-17/h5-6,8-10H,2-4H2,1H3/b19-11+
InChIKeyFVSJNFKRPAZWDV-YBFXNURJSA-N
XLogP3.49
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-methyl-6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]cyclopentylidene]cyanamide?
The IUPAC name of [2-[4-methyl-6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]cyclopentylidene]cyanamide (CID 162545622) is [2-[4-methyl-6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]cyclopentylidene]cyanamide.
What is the SMILES notation for [2-[4-methyl-6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]cyclopentylidene]cyanamide?
The canonical SMILES for [2-[4-methyl-6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]cyclopentylidene]cyanamide is CC1C=C(C(F)(F)F)N=CC1C1CCC/C1=N\C#N.
What is the InChIKey of [2-[4-methyl-6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]cyclopentylidene]cyanamide?
The InChIKey is FVSJNFKRPAZWDV-YBFXNURJSA-N. The full InChI is InChI=1S/C13H14F3N3/c1-8-5-12(13(14,15)16)18-6-10(8)9-3-2-4-11(9)19-7-17/h5-6,8-10H,2-4H2,1H3/b19-11+.
What are the key properties of [2-[4-methyl-6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]cyclopentylidene]cyanamide?
[2-[4-methyl-6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]cyclopentylidene]cyanamide has a molecular weight of 269.27 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-methyl-6-(trifluoromethyl)-3,4-dihydropyridin-3-yl]cyclopentylidene]cyanamide is sourced from PubChem (CID 162545622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).