5-ethyl-3-[[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]amino]-7,7-difluoro-5-methylheptanenitrile

C19H30F2N2 — CID 167281600

IUPAC5-ethyl-3-[[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]amino]-7,7-difluoro-5-methylheptanenitrile
SMILESC=C/C=C\C(=C/C)CCNC(CC#N)CC(C)(CC)CC(F)F
InChIInChI=1S/C19H30F2N2/c1-5-8-9-16(6-2)11-13-23-17(10-12-22)14-19(4,7-3)15-18(20)21/h5-6,8-9,17-18,23H,1,7,10-11,13-15H2,2-4H3/b9-8-,16-6+
InChIKeyKQHNULXGCKOVLN-IHACMCCQSA-N
MW324.46 g/mol
LogP5.40
Rot. Bonds12

About 5-ethyl-3-[[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]amino]-7,7-difluoro-5-methylheptanenitrile

5-ethyl-3-[[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]amino]-7,7-difluoro-5-methylheptanenitrile (PubChem CID 167281600) has the molecular formula C19H30F2N2 and a molecular weight of 324.46 g/mol. Its IUPAC name is 5-ethyl-3-[[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]amino]-7,7-difluoro-5-methylheptanenitrile.

Molecular Properties

Compound Name5-ethyl-3-[[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]amino]-7,7-difluoro-5-methylheptanenitrile
PubChem CID167281600
Molecular FormulaC19H30F2N2
Molecular Weight324.46 g/mol
Exact Mass324.24
IUPAC Name5-ethyl-3-[[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]amino]-7,7-difluoro-5-methylheptanenitrile
SMILESC=C/C=C\C(=C/C)CCNC(CC#N)CC(C)(CC)CC(F)F
InChIInChI=1S/C19H30F2N2/c1-5-8-9-16(6-2)11-13-23-17(10-12-22)14-19(4,7-3)15-18(20)21/h5-6,8-9,17-18,23H,1,7,10-11,13-15H2,2-4H3/b9-8-,16-6+
InChIKeyKQHNULXGCKOVLN-IHACMCCQSA-N
XLogP5.40
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]amino]-7,7-difluoro-5-methylheptanenitrile?
The IUPAC name of 5-ethyl-3-[[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]amino]-7,7-difluoro-5-methylheptanenitrile (CID 167281600) is 5-ethyl-3-[[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]amino]-7,7-difluoro-5-methylheptanenitrile.
What is the SMILES notation for 5-ethyl-3-[[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]amino]-7,7-difluoro-5-methylheptanenitrile?
The canonical SMILES for 5-ethyl-3-[[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]amino]-7,7-difluoro-5-methylheptanenitrile is C=C/C=C\C(=C/C)CCNC(CC#N)CC(C)(CC)CC(F)F.
What is the InChIKey of 5-ethyl-3-[[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]amino]-7,7-difluoro-5-methylheptanenitrile?
The InChIKey is KQHNULXGCKOVLN-IHACMCCQSA-N. The full InChI is InChI=1S/C19H30F2N2/c1-5-8-9-16(6-2)11-13-23-17(10-12-22)14-19(4,7-3)15-18(20)21/h5-6,8-9,17-18,23H,1,7,10-11,13-15H2,2-4H3/b9-8-,16-6+.
What are the key properties of 5-ethyl-3-[[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]amino]-7,7-difluoro-5-methylheptanenitrile?
5-ethyl-3-[[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]amino]-7,7-difluoro-5-methylheptanenitrile has a molecular weight of 324.46 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]amino]-7,7-difluoro-5-methylheptanenitrile is sourced from PubChem (CID 167281600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).