(E)-1-(3-chloro-2,6-difluorophenyl)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-N-[(Z)-prop-1-enyl]but-1-en-1-amine

C20H21Cl2F2N3 — CID 142880012

IUPAC(E)-1-(3-chloro-2,6-difluorophenyl)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-N-[(Z)-prop-1-enyl]but-1-en-1-amine
SMILESC/C=C\N(Cc1nnc(Cl)cc1CC)/C(=C/CC)c1c(F)ccc(Cl)c1F
InChIInChI=1S/C20H21Cl2F2N3/c1-4-7-17(19-15(23)9-8-14(21)20(19)24)27(10-5-2)12-16-13(6-3)11-18(22)26-25-16/h5,7-11H,4,6,12H2,1-3H3/b10-5-,17-7+
InChIKeyIENUJCOKVVJYTE-YGNSFGJDSA-N
MW412.31 g/mol
LogP6.41
Rot. Bonds7

About (E)-1-(3-chloro-2,6-difluorophenyl)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-N-[(Z)-prop-1-enyl]but-1-en-1-amine

(E)-1-(3-chloro-2,6-difluorophenyl)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-N-[(Z)-prop-1-enyl]but-1-en-1-amine (PubChem CID 142880012) has the molecular formula C20H21Cl2F2N3 and a molecular weight of 412.31 g/mol. Its IUPAC name is (E)-1-(3-chloro-2,6-difluorophenyl)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-N-[(Z)-prop-1-enyl]but-1-en-1-amine.

Molecular Properties

Compound Name(E)-1-(3-chloro-2,6-difluorophenyl)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-N-[(Z)-prop-1-enyl]but-1-en-1-amine
PubChem CID142880012
Molecular FormulaC20H21Cl2F2N3
Molecular Weight412.31 g/mol
Exact Mass411.11
IUPAC Name(E)-1-(3-chloro-2,6-difluorophenyl)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-N-[(Z)-prop-1-enyl]but-1-en-1-amine
SMILESC/C=C\N(Cc1nnc(Cl)cc1CC)/C(=C/CC)c1c(F)ccc(Cl)c1F
InChIInChI=1S/C20H21Cl2F2N3/c1-4-7-17(19-15(23)9-8-14(21)20(19)24)27(10-5-2)12-16-13(6-3)11-18(22)26-25-16/h5,7-11H,4,6,12H2,1-3H3/b10-5-,17-7+
InChIKeyIENUJCOKVVJYTE-YGNSFGJDSA-N
XLogP6.41
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.31
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-chloro-2,6-difluorophenyl)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-N-[(Z)-prop-1-enyl]but-1-en-1-amine?
The IUPAC name of (E)-1-(3-chloro-2,6-difluorophenyl)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-N-[(Z)-prop-1-enyl]but-1-en-1-amine (CID 142880012) is (E)-1-(3-chloro-2,6-difluorophenyl)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-N-[(Z)-prop-1-enyl]but-1-en-1-amine.
What is the SMILES notation for (E)-1-(3-chloro-2,6-difluorophenyl)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-N-[(Z)-prop-1-enyl]but-1-en-1-amine?
The canonical SMILES for (E)-1-(3-chloro-2,6-difluorophenyl)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-N-[(Z)-prop-1-enyl]but-1-en-1-amine is C/C=C\N(Cc1nnc(Cl)cc1CC)/C(=C/CC)c1c(F)ccc(Cl)c1F.
What is the InChIKey of (E)-1-(3-chloro-2,6-difluorophenyl)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-N-[(Z)-prop-1-enyl]but-1-en-1-amine?
The InChIKey is IENUJCOKVVJYTE-YGNSFGJDSA-N. The full InChI is InChI=1S/C20H21Cl2F2N3/c1-4-7-17(19-15(23)9-8-14(21)20(19)24)27(10-5-2)12-16-13(6-3)11-18(22)26-25-16/h5,7-11H,4,6,12H2,1-3H3/b10-5-,17-7+.
What are the key properties of (E)-1-(3-chloro-2,6-difluorophenyl)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-N-[(Z)-prop-1-enyl]but-1-en-1-amine?
(E)-1-(3-chloro-2,6-difluorophenyl)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-N-[(Z)-prop-1-enyl]but-1-en-1-amine has a molecular weight of 412.31 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-chloro-2,6-difluorophenyl)-N-[(6-chloro-4-ethylpyridazin-3-yl)methyl]-N-[(Z)-prop-1-enyl]but-1-en-1-amine is sourced from PubChem (CID 142880012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).