5-[hexyl(methyl)amino]-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carbonitrile

C16H21F3N2 — CID 143565910

IUPAC5-[hexyl(methyl)amino]-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carbonitrile
SMILESCCCCCCN(C)C1=CCC=C(C#N)C=C1C(F)(F)F
InChIInChI=1S/C16H21F3N2/c1-3-4-5-6-10-21(2)15-9-7-8-13(12-20)11-14(15)16(17,18)19/h8-9,11H,3-7,10H2,1-2H3
InChIKeyUCRKFCYLWDIREP-UHFFFAOYSA-N
MW298.35 g/mol
LogP4.72
Rot. Bonds6

About 5-[hexyl(methyl)amino]-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carbonitrile

5-[hexyl(methyl)amino]-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carbonitrile (PubChem CID 143565910) has the molecular formula C16H21F3N2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 5-[hexyl(methyl)amino]-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carbonitrile.

Molecular Properties

Compound Name5-[hexyl(methyl)amino]-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carbonitrile
PubChem CID143565910
Molecular FormulaC16H21F3N2
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC Name5-[hexyl(methyl)amino]-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carbonitrile
SMILESCCCCCCN(C)C1=CCC=C(C#N)C=C1C(F)(F)F
InChIInChI=1S/C16H21F3N2/c1-3-4-5-6-10-21(2)15-9-7-8-13(12-20)11-14(15)16(17,18)19/h8-9,11H,3-7,10H2,1-2H3
InChIKeyUCRKFCYLWDIREP-UHFFFAOYSA-N
XLogP4.72
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2E)-2-(1-pyrrolidin-1-ylethenyl)-4-(trifluoromethyl)penta-2,4-dienenitrile
CID 144145381
(2Z)-5-methyl-2-(1-pyrrolidin-1-ylethenyl)-3-(trifluoromethyl)hexa-2,4-dienenitrile
CID 156543790
2-[[4-(Azepan-1-yl)-2-fluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile
CID 163426440
N-pentyl-N-propyl-5-(trifluoromethyl)cyclohepta-1,2,4,6-tetraen-1-amine
CID 169983695
(E)-2-methyl-3-[5-methyl-1-(3-methylidenehex-1-en-2-yl)-3,6-dihydro-2H-pyridin-4-yl]prop-2-enenitrile
CID 169596104
2-(1-Hexyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile
CID 122208818

Frequently Asked Questions

What is the IUPAC name of 5-[hexyl(methyl)amino]-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carbonitrile?
The IUPAC name of 5-[hexyl(methyl)amino]-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carbonitrile (CID 143565910) is 5-[hexyl(methyl)amino]-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carbonitrile.
What is the SMILES notation for 5-[hexyl(methyl)amino]-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carbonitrile?
The canonical SMILES for 5-[hexyl(methyl)amino]-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carbonitrile is CCCCCCN(C)C1=CCC=C(C#N)C=C1C(F)(F)F.
What is the InChIKey of 5-[hexyl(methyl)amino]-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carbonitrile?
The InChIKey is UCRKFCYLWDIREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2/c1-3-4-5-6-10-21(2)15-9-7-8-13(12-20)11-14(15)16(17,18)19/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of 5-[hexyl(methyl)amino]-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carbonitrile?
5-[hexyl(methyl)amino]-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carbonitrile has a molecular weight of 298.35 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hexyl(methyl)amino]-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carbonitrile is sourced from PubChem (CID 143565910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).