N-[(Z)-1-(5-butylcyclohepta-1,4,6-trien-1-yl)prop-1-enyl]-3,3,3-trifluoropropan-1-imine

C17H22F3N — CID 143149812

IUPACN-[(Z)-1-(5-butylcyclohepta-1,4,6-trien-1-yl)prop-1-enyl]-3,3,3-trifluoropropan-1-imine
SMILESC/C=C(\N=C\CC(F)(F)F)C1=CCC=C(CCCC)C=C1
InChIInChI=1S/C17H22F3N/c1-3-5-7-14-8-6-9-15(11-10-14)16(4-2)21-13-12-17(18,19)20/h4,8-11,13H,3,5-7,12H2,1-2H3/b16-4-,21-13+
InChIKeyHWKLNZKSQYEPFB-BKMGXLNKSA-N
MW297.36 g/mol
LogP5.92
Rot. Bonds6

About N-[(Z)-1-(5-butylcyclohepta-1,4,6-trien-1-yl)prop-1-enyl]-3,3,3-trifluoropropan-1-imine

N-[(Z)-1-(5-butylcyclohepta-1,4,6-trien-1-yl)prop-1-enyl]-3,3,3-trifluoropropan-1-imine (PubChem CID 143149812) has the molecular formula C17H22F3N and a molecular weight of 297.36 g/mol. Its IUPAC name is N-[(Z)-1-(5-butylcyclohepta-1,4,6-trien-1-yl)prop-1-enyl]-3,3,3-trifluoropropan-1-imine.

Molecular Properties

Compound NameN-[(Z)-1-(5-butylcyclohepta-1,4,6-trien-1-yl)prop-1-enyl]-3,3,3-trifluoropropan-1-imine
PubChem CID143149812
Molecular FormulaC17H22F3N
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC NameN-[(Z)-1-(5-butylcyclohepta-1,4,6-trien-1-yl)prop-1-enyl]-3,3,3-trifluoropropan-1-imine
SMILESC/C=C(\N=C\CC(F)(F)F)C1=CCC=C(CCCC)C=C1
InChIInChI=1S/C17H22F3N/c1-3-5-7-14-8-6-9-15(11-10-14)16(4-2)21-13-12-17(18,19)20/h4,8-11,13H,3,5-7,12H2,1-2H3/b16-4-,21-13+
InChIKeyHWKLNZKSQYEPFB-BKMGXLNKSA-N
XLogP5.92
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.36
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(Z)-1-(5-butylcyclohepta-1,4,6-trien-1-yl)prop-1-enyl]-3,3,3-trifluoropropan-1-imine with MolForge

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Related Compounds

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2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine
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(2Z,5E)-7,7-difluoro-6-methyl-N-[(3Z)-penta-1,3-dien-2-yl]octa-2,5-dien-1-imine
CID 130414005
(Z)-N-[(2Z,4E)-4-ethyl-9-(trifluoromethyl)undeca-2,4,8-trien-3-yl]but-2-en-1-imine
CID 135278113
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(2E,4Z)-N-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-imine
CID 144102746
N-[(3Z,6E,7E)-6-ethylidene-2,2-difluoro-5,8,9-trimethyldeca-3,7-dien-3-yl]ethanimine
CID 166651600
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(2Z)-2-ethylidene-N-[(E)-1,1,1-trifluorohex-2-en-2-yl]hexan-1-imine
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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(5-butylcyclohepta-1,4,6-trien-1-yl)prop-1-enyl]-3,3,3-trifluoropropan-1-imine?
The IUPAC name of N-[(Z)-1-(5-butylcyclohepta-1,4,6-trien-1-yl)prop-1-enyl]-3,3,3-trifluoropropan-1-imine (CID 143149812) is N-[(Z)-1-(5-butylcyclohepta-1,4,6-trien-1-yl)prop-1-enyl]-3,3,3-trifluoropropan-1-imine.
What is the SMILES notation for N-[(Z)-1-(5-butylcyclohepta-1,4,6-trien-1-yl)prop-1-enyl]-3,3,3-trifluoropropan-1-imine?
The canonical SMILES for N-[(Z)-1-(5-butylcyclohepta-1,4,6-trien-1-yl)prop-1-enyl]-3,3,3-trifluoropropan-1-imine is C/C=C(\N=C\CC(F)(F)F)C1=CCC=C(CCCC)C=C1.
What is the InChIKey of N-[(Z)-1-(5-butylcyclohepta-1,4,6-trien-1-yl)prop-1-enyl]-3,3,3-trifluoropropan-1-imine?
The InChIKey is HWKLNZKSQYEPFB-BKMGXLNKSA-N. The full InChI is InChI=1S/C17H22F3N/c1-3-5-7-14-8-6-9-15(11-10-14)16(4-2)21-13-12-17(18,19)20/h4,8-11,13H,3,5-7,12H2,1-2H3/b16-4-,21-13+.
What are the key properties of N-[(Z)-1-(5-butylcyclohepta-1,4,6-trien-1-yl)prop-1-enyl]-3,3,3-trifluoropropan-1-imine?
N-[(Z)-1-(5-butylcyclohepta-1,4,6-trien-1-yl)prop-1-enyl]-3,3,3-trifluoropropan-1-imine has a molecular weight of 297.36 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(5-butylcyclohepta-1,4,6-trien-1-yl)prop-1-enyl]-3,3,3-trifluoropropan-1-imine is sourced from PubChem (CID 143149812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).