N-[4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methoxy-6-[1-(methylideneamino)ethenyl]phenyl]-1-pyridin-3-ylethanimine

C23H21F2N3O — CID 123975641

IUPACN-[4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methoxy-6-[1-(methylideneamino)ethenyl]phenyl]-1-pyridin-3-ylethanimine
SMILESC=NC(=C)c1cc(C2=CC=C(F)CC2F)cc(OC)c1/N=C(\C)c1cccnc1
InChIInChI=1S/C23H21F2N3O/c1-14(16-6-5-9-27-13-16)28-23-20(15(2)26-3)10-17(11-22(23)29-4)19-8-7-18(24)12-21(19)25/h5-11,13,21H,2-3,12H2,1,4H3/b28-14+
InChIKeyCLFAWPDYIYDZBA-CCVNUDIWSA-N
MW393.44 g/mol
LogP5.88
Rot. Bonds6

About N-[4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methoxy-6-[1-(methylideneamino)ethenyl]phenyl]-1-pyridin-3-ylethanimine

N-[4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methoxy-6-[1-(methylideneamino)ethenyl]phenyl]-1-pyridin-3-ylethanimine (PubChem CID 123975641) has the molecular formula C23H21F2N3O and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methoxy-6-[1-(methylideneamino)ethenyl]phenyl]-1-pyridin-3-ylethanimine.

Molecular Properties

Compound NameN-[4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methoxy-6-[1-(methylideneamino)ethenyl]phenyl]-1-pyridin-3-ylethanimine
PubChem CID123975641
Molecular FormulaC23H21F2N3O
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-[4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methoxy-6-[1-(methylideneamino)ethenyl]phenyl]-1-pyridin-3-ylethanimine
SMILESC=NC(=C)c1cc(C2=CC=C(F)CC2F)cc(OC)c1/N=C(\C)c1cccnc1
InChIInChI=1S/C23H21F2N3O/c1-14(16-6-5-9-27-13-16)28-23-20(15(2)26-3)10-17(11-22(23)29-4)19-8-7-18(24)12-21(19)25/h5-11,13,21H,2-3,12H2,1,4H3/b28-14+
InChIKeyCLFAWPDYIYDZBA-CCVNUDIWSA-N
XLogP5.88
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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8-Methoxyquinolin-4-amine
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4-Methyl-7-pyridin-3-yl-3,4-dihydro-2H-1,4-benzoxazine
CID 25180102
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CID 44388796

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methoxy-6-[1-(methylideneamino)ethenyl]phenyl]-1-pyridin-3-ylethanimine?
The IUPAC name of N-[4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methoxy-6-[1-(methylideneamino)ethenyl]phenyl]-1-pyridin-3-ylethanimine (CID 123975641) is N-[4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methoxy-6-[1-(methylideneamino)ethenyl]phenyl]-1-pyridin-3-ylethanimine.
What is the SMILES notation for N-[4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methoxy-6-[1-(methylideneamino)ethenyl]phenyl]-1-pyridin-3-ylethanimine?
The canonical SMILES for N-[4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methoxy-6-[1-(methylideneamino)ethenyl]phenyl]-1-pyridin-3-ylethanimine is C=NC(=C)c1cc(C2=CC=C(F)CC2F)cc(OC)c1/N=C(\C)c1cccnc1.
What is the InChIKey of N-[4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methoxy-6-[1-(methylideneamino)ethenyl]phenyl]-1-pyridin-3-ylethanimine?
The InChIKey is CLFAWPDYIYDZBA-CCVNUDIWSA-N. The full InChI is InChI=1S/C23H21F2N3O/c1-14(16-6-5-9-27-13-16)28-23-20(15(2)26-3)10-17(11-22(23)29-4)19-8-7-18(24)12-21(19)25/h5-11,13,21H,2-3,12H2,1,4H3/b28-14+.
What are the key properties of N-[4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methoxy-6-[1-(methylideneamino)ethenyl]phenyl]-1-pyridin-3-ylethanimine?
N-[4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methoxy-6-[1-(methylideneamino)ethenyl]phenyl]-1-pyridin-3-ylethanimine has a molecular weight of 393.44 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methoxy-6-[1-(methylideneamino)ethenyl]phenyl]-1-pyridin-3-ylethanimine is sourced from PubChem (CID 123975641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).