4-(1-ethyl-4-fluoroazepan-4-yl)cyclohepta-2,4,6-triene-1-carbonitrile

C16H21FN2 — CID 130216942

IUPAC4-(1-ethyl-4-fluoroazepan-4-yl)cyclohepta-2,4,6-triene-1-carbonitrile
SMILESCCN1CCCC(F)(C2=CC=CC(C#N)C=C2)CC1
InChIInChI=1S/C16H21FN2/c1-2-19-11-4-9-16(17,10-12-19)15-6-3-5-14(13-18)7-8-15/h3,5-8,14H,2,4,9-12H2,1H3
InChIKeyUSHAKYKEKCPFIK-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.39
Rot. Bonds2

About 4-(1-ethyl-4-fluoroazepan-4-yl)cyclohepta-2,4,6-triene-1-carbonitrile

4-(1-ethyl-4-fluoroazepan-4-yl)cyclohepta-2,4,6-triene-1-carbonitrile (PubChem CID 130216942) has the molecular formula C16H21FN2 and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-(1-ethyl-4-fluoroazepan-4-yl)cyclohepta-2,4,6-triene-1-carbonitrile.

Molecular Properties

Compound Name4-(1-ethyl-4-fluoroazepan-4-yl)cyclohepta-2,4,6-triene-1-carbonitrile
PubChem CID130216942
Molecular FormulaC16H21FN2
Molecular Weight260.36 g/mol
Exact Mass260.17
IUPAC Name4-(1-ethyl-4-fluoroazepan-4-yl)cyclohepta-2,4,6-triene-1-carbonitrile
SMILESCCN1CCCC(F)(C2=CC=CC(C#N)C=C2)CC1
InChIInChI=1S/C16H21FN2/c1-2-19-11-4-9-16(17,10-12-19)15-6-3-5-14(13-18)7-8-15/h3,5-8,14H,2,4,9-12H2,1H3
InChIKeyUSHAKYKEKCPFIK-UHFFFAOYSA-N
XLogP3.39
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-1-[(Z,2E)-3-methyl-2-propylidenehex-3-enyl]-4-prop-2-enylazepane
CID 130216894
4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylazepane
CID 134365567
4-[(5-Fluorocyclohepta-1,2,4,6-tetraen-1-yl)methyl]-1-methylazepane
CID 134365668
4-[(3Z,5E)-5-fluoroocta-3,5-dien-2-yl]-1-methylazepane
CID 134365685
4-[(6Z)-8-fluoronona-1,3,4,6,8-pentaen-5-yl]-1-methylazepane
CID 134365707
2-[4-[(3E,5E)-6-fluoroocta-1,3,5-trien-3-yl]-1-methyl-3,4-dihydro-2H-pyridin-5-yl]acetonitrile
CID 143465420
2-[[4-(Azepan-1-yl)-6-fluorocyclohexa-1,5-dien-1-yl]methyl]propanedinitrile
CID 143617860
4-[(1E,3Z,5Z)-1-fluorohepta-1,3,5-trien-4-yl]-1-methylazepane
CID 144635895
4-(5-Fluorocyclohepta-1,4,6-trien-1-yl)-1-methylazepane
CID 144635900
4-(6-Fluorocycloocta-1,5,7-trien-1-yl)-1-methylazepane
CID 173750199
4-Cyclohepta-1,4,6-trien-1-yl-1-methylazepane
CID 134365638
2-[3-ethylhexyl(methyl)amino]acetonitrile;(3E,4Z)-3-ethylidene-1-[(2E)-2-[(Z)-3-fluoroprop-1-enyl]penta-2,4-dienyl]-4-[(2E)-3-methylpenta-2,4-dienylidene]azepane
CID 141921702

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-4-fluoroazepan-4-yl)cyclohepta-2,4,6-triene-1-carbonitrile?
The IUPAC name of 4-(1-ethyl-4-fluoroazepan-4-yl)cyclohepta-2,4,6-triene-1-carbonitrile (CID 130216942) is 4-(1-ethyl-4-fluoroazepan-4-yl)cyclohepta-2,4,6-triene-1-carbonitrile.
What is the SMILES notation for 4-(1-ethyl-4-fluoroazepan-4-yl)cyclohepta-2,4,6-triene-1-carbonitrile?
The canonical SMILES for 4-(1-ethyl-4-fluoroazepan-4-yl)cyclohepta-2,4,6-triene-1-carbonitrile is CCN1CCCC(F)(C2=CC=CC(C#N)C=C2)CC1.
What is the InChIKey of 4-(1-ethyl-4-fluoroazepan-4-yl)cyclohepta-2,4,6-triene-1-carbonitrile?
The InChIKey is USHAKYKEKCPFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2/c1-2-19-11-4-9-16(17,10-12-19)15-6-3-5-14(13-18)7-8-15/h3,5-8,14H,2,4,9-12H2,1H3.
What are the key properties of 4-(1-ethyl-4-fluoroazepan-4-yl)cyclohepta-2,4,6-triene-1-carbonitrile?
4-(1-ethyl-4-fluoroazepan-4-yl)cyclohepta-2,4,6-triene-1-carbonitrile has a molecular weight of 260.36 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-4-fluoroazepan-4-yl)cyclohepta-2,4,6-triene-1-carbonitrile is sourced from PubChem (CID 130216942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).