2-[(2Z)-4-chloro-3-fluoro-2-(2-methylbutylidene)-1-pyridinyl]-N-[(Z)-prop-1-enyl]pent-1-en-3-imine

C18H24ClFN2 — CID 164593902

IUPAC2-[(2Z)-4-chloro-3-fluoro-2-(2-methylbutylidene)-1-pyridinyl]-N-[(Z)-prop-1-enyl]pent-1-en-3-imine
SMILESC=C(/C(CC)=N/C=C\C)N1C=CC(Cl)=C(F)/C1=C/C(C)CC
InChIInChI=1S/C18H24ClFN2/c1-6-10-21-16(8-3)14(5)22-11-9-15(19)18(20)17(22)12-13(4)7-2/h6,9-13H,5,7-8H2,1-4H3/b10-6-,17-12-,21-16+
InChIKeyVZIRJXPASSFNDS-OZNDRBKVSA-N
MW322.86 g/mol
LogP6.06
Rot. Bonds6

About 2-[(2Z)-4-chloro-3-fluoro-2-(2-methylbutylidene)-1-pyridinyl]-N-[(Z)-prop-1-enyl]pent-1-en-3-imine

2-[(2Z)-4-chloro-3-fluoro-2-(2-methylbutylidene)-1-pyridinyl]-N-[(Z)-prop-1-enyl]pent-1-en-3-imine (PubChem CID 164593902) has the molecular formula C18H24ClFN2 and a molecular weight of 322.86 g/mol. Its IUPAC name is 2-[(2Z)-4-chloro-3-fluoro-2-(2-methylbutylidene)-1-pyridinyl]-N-[(Z)-prop-1-enyl]pent-1-en-3-imine.

Molecular Properties

Compound Name2-[(2Z)-4-chloro-3-fluoro-2-(2-methylbutylidene)-1-pyridinyl]-N-[(Z)-prop-1-enyl]pent-1-en-3-imine
PubChem CID164593902
Molecular FormulaC18H24ClFN2
Molecular Weight322.86 g/mol
Exact Mass322.16
IUPAC Name2-[(2Z)-4-chloro-3-fluoro-2-(2-methylbutylidene)-1-pyridinyl]-N-[(Z)-prop-1-enyl]pent-1-en-3-imine
SMILESC=C(/C(CC)=N/C=C\C)N1C=CC(Cl)=C(F)/C1=C/C(C)CC
InChIInChI=1S/C18H24ClFN2/c1-6-10-21-16(8-3)14(5)22-11-9-15(19)18(20)17(22)12-13(4)7-2/h6,9-13H,5,7-8H2,1-4H3/b10-6-,17-12-,21-16+
InChIKeyVZIRJXPASSFNDS-OZNDRBKVSA-N
XLogP6.06
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.86
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[7-Chloro-5-[4-(dimethylamino)penta-1,3-dien-3-yl]-8-fluoro-4-methyl-1-benzazepin-2-ylidene]-(3-methylbutyl)-propylazanium
CID 91373087
11-Chloro-7-fluoro-5-methyl-4a,5b-dihydroindolo[3,2-b]quinoline
CID 148240421
11-Chloro-6-fluoro-5-methyl-4a,5b-dihydroindolo[3,2-b]quinoline
CID 152743871
11-Chloro-8-fluoro-5-methyl-4a,5b-dihydroindolo[3,2-b]quinoline
CID 152743877
11-Chloro-9-fluoro-5-methyl-4a,5b-dihydroindolo[3,2-b]quinoline
CID 152743879
11-Chloro-2-fluoro-5-methyl-4a,5b-dihydroindolo[3,2-b]quinoline
CID 152758493
1-[(Z)-1-(2-chloro-4-ethyl-3-fluorocyclohexa-1,5-dien-1-yl)prop-1-enyl]-3-methyl-2-methylidenepyrazine
CID 169623214
1-[(Z)-1-(4-but-3-enyl-2,3-difluorocyclohexa-2,4-dien-1-yl)prop-1-enyl]-3-methyl-2-methylidenepyrazine
CID 169623338
1-[5-fluoro-6-methylidene-1-(2-methylprop-1-enyl)-3-pyridinyl]-N-[(2Z)-3-methylpenta-2,4-dien-2-yl]ethanimine
CID 153383099
4-diazo-N,N-bis(3-methylbutyl)cyclohexa-1,5-dien-1-amine
CID 154148879
(Z)-4-methyl-3-(2-methylidene-4-propan-2-yl-1-pyridinyl)-N-[(Z)-prop-1-enyl]hex-3-en-2-imine
CID 166146624

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-4-chloro-3-fluoro-2-(2-methylbutylidene)-1-pyridinyl]-N-[(Z)-prop-1-enyl]pent-1-en-3-imine?
The IUPAC name of 2-[(2Z)-4-chloro-3-fluoro-2-(2-methylbutylidene)-1-pyridinyl]-N-[(Z)-prop-1-enyl]pent-1-en-3-imine (CID 164593902) is 2-[(2Z)-4-chloro-3-fluoro-2-(2-methylbutylidene)-1-pyridinyl]-N-[(Z)-prop-1-enyl]pent-1-en-3-imine.
What is the SMILES notation for 2-[(2Z)-4-chloro-3-fluoro-2-(2-methylbutylidene)-1-pyridinyl]-N-[(Z)-prop-1-enyl]pent-1-en-3-imine?
The canonical SMILES for 2-[(2Z)-4-chloro-3-fluoro-2-(2-methylbutylidene)-1-pyridinyl]-N-[(Z)-prop-1-enyl]pent-1-en-3-imine is C=C(/C(CC)=N/C=C\C)N1C=CC(Cl)=C(F)/C1=C/C(C)CC.
What is the InChIKey of 2-[(2Z)-4-chloro-3-fluoro-2-(2-methylbutylidene)-1-pyridinyl]-N-[(Z)-prop-1-enyl]pent-1-en-3-imine?
The InChIKey is VZIRJXPASSFNDS-OZNDRBKVSA-N. The full InChI is InChI=1S/C18H24ClFN2/c1-6-10-21-16(8-3)14(5)22-11-9-15(19)18(20)17(22)12-13(4)7-2/h6,9-13H,5,7-8H2,1-4H3/b10-6-,17-12-,21-16+.
What are the key properties of 2-[(2Z)-4-chloro-3-fluoro-2-(2-methylbutylidene)-1-pyridinyl]-N-[(Z)-prop-1-enyl]pent-1-en-3-imine?
2-[(2Z)-4-chloro-3-fluoro-2-(2-methylbutylidene)-1-pyridinyl]-N-[(Z)-prop-1-enyl]pent-1-en-3-imine has a molecular weight of 322.86 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-4-chloro-3-fluoro-2-(2-methylbutylidene)-1-pyridinyl]-N-[(Z)-prop-1-enyl]pent-1-en-3-imine is sourced from PubChem (CID 164593902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).