2-[(3Z)-2-chloro-3-fluorohepta-1,3,5-trien-4-yl]-5,7,7-trimethyloctanenitrile

C18H27ClFN — CID 166167728

IUPAC2-[(3Z)-2-chloro-3-fluorohepta-1,3,5-trien-4-yl]-5,7,7-trimethyloctanenitrile
SMILESC=C(Cl)/C(F)=C(\C=CC)C(C#N)CCC(C)CC(C)(C)C
InChIInChI=1S/C18H27ClFN/c1-7-8-16(17(20)14(3)19)15(12-21)10-9-13(2)11-18(4,5)6/h7-8,13,15H,3,9-11H2,1-2,4-6H3/b8-7?,17-16-
InChIKeyISDDYOJKMYVFFD-SQJSXUHSSA-N
MW311.87 g/mol
LogP6.53
Rot. Bonds7

About 2-[(3Z)-2-chloro-3-fluorohepta-1,3,5-trien-4-yl]-5,7,7-trimethyloctanenitrile

2-[(3Z)-2-chloro-3-fluorohepta-1,3,5-trien-4-yl]-5,7,7-trimethyloctanenitrile (PubChem CID 166167728) has the molecular formula C18H27ClFN and a molecular weight of 311.87 g/mol. Its IUPAC name is 2-[(3Z)-2-chloro-3-fluorohepta-1,3,5-trien-4-yl]-5,7,7-trimethyloctanenitrile.

Molecular Properties

Compound Name2-[(3Z)-2-chloro-3-fluorohepta-1,3,5-trien-4-yl]-5,7,7-trimethyloctanenitrile
PubChem CID166167728
Molecular FormulaC18H27ClFN
Molecular Weight311.87 g/mol
Exact Mass311.18
IUPAC Name2-[(3Z)-2-chloro-3-fluorohepta-1,3,5-trien-4-yl]-5,7,7-trimethyloctanenitrile
SMILESC=C(Cl)/C(F)=C(\C=CC)C(C#N)CCC(C)CC(C)(C)C
InChIInChI=1S/C18H27ClFN/c1-7-8-16(17(20)14(3)19)15(12-21)10-9-13(2)11-18(4,5)6/h7-8,13,15H,3,9-11H2,1-2,4-6H3/b8-7?,17-16-
InChIKeyISDDYOJKMYVFFD-SQJSXUHSSA-N
XLogP6.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.87
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-2-chloro-3-fluorohepta-1,3,5-trien-4-yl]-5,7,7-trimethyloctanenitrile?
The IUPAC name of 2-[(3Z)-2-chloro-3-fluorohepta-1,3,5-trien-4-yl]-5,7,7-trimethyloctanenitrile (CID 166167728) is 2-[(3Z)-2-chloro-3-fluorohepta-1,3,5-trien-4-yl]-5,7,7-trimethyloctanenitrile.
What is the SMILES notation for 2-[(3Z)-2-chloro-3-fluorohepta-1,3,5-trien-4-yl]-5,7,7-trimethyloctanenitrile?
The canonical SMILES for 2-[(3Z)-2-chloro-3-fluorohepta-1,3,5-trien-4-yl]-5,7,7-trimethyloctanenitrile is C=C(Cl)/C(F)=C(\C=CC)C(C#N)CCC(C)CC(C)(C)C.
What is the InChIKey of 2-[(3Z)-2-chloro-3-fluorohepta-1,3,5-trien-4-yl]-5,7,7-trimethyloctanenitrile?
The InChIKey is ISDDYOJKMYVFFD-SQJSXUHSSA-N. The full InChI is InChI=1S/C18H27ClFN/c1-7-8-16(17(20)14(3)19)15(12-21)10-9-13(2)11-18(4,5)6/h7-8,13,15H,3,9-11H2,1-2,4-6H3/b8-7?,17-16-.
What are the key properties of 2-[(3Z)-2-chloro-3-fluorohepta-1,3,5-trien-4-yl]-5,7,7-trimethyloctanenitrile?
2-[(3Z)-2-chloro-3-fluorohepta-1,3,5-trien-4-yl]-5,7,7-trimethyloctanenitrile has a molecular weight of 311.87 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-2-chloro-3-fluorohepta-1,3,5-trien-4-yl]-5,7,7-trimethyloctanenitrile is sourced from PubChem (CID 166167728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).