2-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]propanedinitrile

C19H20FN3 — CID 50869539

IUPAC2-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]propanedinitrile
SMILESCCCN1c2cc(F)c(C=C(C#N)C#N)cc2C(C)=CC1(C)C
InChIInChI=1S/C19H20FN3/c1-5-6-23-18-9-17(20)15(7-14(11-21)12-22)8-16(18)13(2)10-19(23,3)4/h7-10H,5-6H2,1-4H3
InChIKeyHTYFFLQBJZKXRJ-UHFFFAOYSA-N
MW309.39 g/mol
LogP4.67
Rot. Bonds3

About 2-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]propanedinitrile

2-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]propanedinitrile (PubChem CID 50869539) has the molecular formula C19H20FN3 and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]propanedinitrile
PubChem CID50869539
Molecular FormulaC19H20FN3
Molecular Weight309.39 g/mol
Exact Mass309.16
IUPAC Name2-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]propanedinitrile
SMILESCCCN1c2cc(F)c(C=C(C#N)C#N)cc2C(C)=CC1(C)C
InChIInChI=1S/C19H20FN3/c1-5-6-23-18-9-17(20)15(7-14(11-21)12-22)8-16(18)13(2)10-19(23,3)4/h7-10H,5-6H2,1-4H3
InChIKeyHTYFFLQBJZKXRJ-UHFFFAOYSA-N
XLogP4.67
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-phenylprop-2-enamide
CID 50869443
(E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 50869475
(Z)-2-(4-fluorophenyl)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)prop-2-enenitrile
CID 50868738
5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50869337
N-(2-fluorophenyl)-1-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methanimine
CID 50869663
(Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile
CID 50867497
(Z)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 50868746
2,2,4,7-tetramethyl-1-propylquinoline-6-carbaldehyde
CID 50868619
N-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]hydroxylamine
CID 50867471
N-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]hydroxylamine
CID 50868475
(Z)-2-(4-bromophenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enenitrile
CID 50870009
N-(3-chlorophenyl)-1-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methanimine
CID 50869612

Frequently Asked Questions

What is the IUPAC name of 2-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]propanedinitrile (CID 50869539) is 2-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]propanedinitrile is CCCN1c2cc(F)c(C=C(C#N)C#N)cc2C(C)=CC1(C)C.
What is the InChIKey of 2-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]propanedinitrile?
The InChIKey is HTYFFLQBJZKXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3/c1-5-6-23-18-9-17(20)15(7-14(11-21)12-22)8-16(18)13(2)10-19(23,3)4/h7-10H,5-6H2,1-4H3.
What are the key properties of 2-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]propanedinitrile?
2-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]propanedinitrile has a molecular weight of 309.39 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]propanedinitrile is sourced from PubChem (CID 50869539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).