ethane;fluoroform;[(E)-hex-3-en-3-yl] 3-methoxybenzenecarboximidate

C17H26F3NO2 — CID 142936510

IUPACethane;fluoroform;[(E)-hex-3-en-3-yl] 3-methoxybenzenecarboximidate
SMILESCC.FC(F)F.[H]/N=C(\O/C(=C/CC)CC)c1cccc(OC)c1
InChIInChI=1S/C14H19NO2.C2H6.CHF3/c1-4-7-12(5-2)17-14(15)11-8-6-9-13(10-11)16-3;1-2;2-1(3)4/h6-10,15H,4-5H2,1-3H3;1-2H3;1H/b12-7+,15-14-;;
InChIKeyNGDIDJXAPZXAIO-VYTHAMFQSA-N
MW333.39 g/mol
LogP5.95
Rot. Bonds5

About ethane;fluoroform;[(E)-hex-3-en-3-yl] 3-methoxybenzenecarboximidate

ethane;fluoroform;[(E)-hex-3-en-3-yl] 3-methoxybenzenecarboximidate (PubChem CID 142936510) has the molecular formula C17H26F3NO2 and a molecular weight of 333.39 g/mol. Its IUPAC name is ethane;fluoroform;[(E)-hex-3-en-3-yl] 3-methoxybenzenecarboximidate.

Molecular Properties

Compound Nameethane;fluoroform;[(E)-hex-3-en-3-yl] 3-methoxybenzenecarboximidate
PubChem CID142936510
Molecular FormulaC17H26F3NO2
Molecular Weight333.39 g/mol
Exact Mass333.19
IUPAC Nameethane;fluoroform;[(E)-hex-3-en-3-yl] 3-methoxybenzenecarboximidate
SMILESCC.FC(F)F.[H]/N=C(\O/C(=C/CC)CC)c1cccc(OC)c1
InChIInChI=1S/C14H19NO2.C2H6.CHF3/c1-4-7-12(5-2)17-14(15)11-8-6-9-13(10-11)16-3;1-2;2-1(3)4/h6-10,15H,4-5H2,1-3H3;1-2H3;1H/b12-7+,15-14-;;
InChIKeyNGDIDJXAPZXAIO-VYTHAMFQSA-N
XLogP5.95
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.39
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethane;fluoroform;[(E)-hex-3-en-3-yl] 3-methoxybenzenecarboximidate with MolForge

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Related Compounds

[(E)-hex-3-en-3-yl] 3-methoxybenzenecarboximidate
CID 142936511
2-phenylpropanimidoyl 3-methoxybenzenecarboximidate
CID 142004050
1-methoxy-3-pent-2-en-3-ylbenzene
CID 54347548
1-methoxy-3-[(E)-1-phenylpent-1-en-4-ynyl]benzene
CID 175363200
3-methoxy-N,N-dimethylbenzenecarboximidamide
CID 63182019
(E)-4,4,4-trifluoro-3-(3-methoxyphenyl)but-2-en-1-amine
CID 115038096
ethyl (E)-2-amino-4-fluoro-3-(3-methoxyphenyl)but-3-enoate
CID 13276226
N-ethyl-4-(3-methoxyphenyl)pent-3-en-1-amine
CID 79599241
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
3-(3-methoxybenzenecarboximidoyl)benzonitrile
CID 175142380
(Z)-N-methoxy-1-(3-methoxyphenyl)propan-1-imine
CID 20642400

Frequently Asked Questions

What is the IUPAC name of ethane;fluoroform;[(E)-hex-3-en-3-yl] 3-methoxybenzenecarboximidate?
The IUPAC name of ethane;fluoroform;[(E)-hex-3-en-3-yl] 3-methoxybenzenecarboximidate (CID 142936510) is ethane;fluoroform;[(E)-hex-3-en-3-yl] 3-methoxybenzenecarboximidate.
What is the SMILES notation for ethane;fluoroform;[(E)-hex-3-en-3-yl] 3-methoxybenzenecarboximidate?
The canonical SMILES for ethane;fluoroform;[(E)-hex-3-en-3-yl] 3-methoxybenzenecarboximidate is CC.FC(F)F.[H]/N=C(\O/C(=C/CC)CC)c1cccc(OC)c1.
What is the InChIKey of ethane;fluoroform;[(E)-hex-3-en-3-yl] 3-methoxybenzenecarboximidate?
The InChIKey is NGDIDJXAPZXAIO-VYTHAMFQSA-N. The full InChI is InChI=1S/C14H19NO2.C2H6.CHF3/c1-4-7-12(5-2)17-14(15)11-8-6-9-13(10-11)16-3;1-2;2-1(3)4/h6-10,15H,4-5H2,1-3H3;1-2H3;1H/b12-7+,15-14-;;.
What are the key properties of ethane;fluoroform;[(E)-hex-3-en-3-yl] 3-methoxybenzenecarboximidate?
ethane;fluoroform;[(E)-hex-3-en-3-yl] 3-methoxybenzenecarboximidate has a molecular weight of 333.39 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;fluoroform;[(E)-hex-3-en-3-yl] 3-methoxybenzenecarboximidate is sourced from PubChem (CID 142936510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).