N-[(2E,4E)-1-chloro-3,5-difluorohexa-2,4-dien-2-yl]methanimine

C7H8ClF2N — CID 167239958

IUPACN-[(2E,4E)-1-chloro-3,5-difluorohexa-2,4-dien-2-yl]methanimine
SMILESC=N/C(CCl)=C(F)\C=C(/C)F
InChIInChI=1S/C7H8ClF2N/c1-5(9)3-6(10)7(4-8)11-2/h3H,2,4H2,1H3/b5-3+,7-6+
InChIKeyYQUGWRBXKRDOBS-TWTPFVCWSA-N
MW179.60 g/mol
LogP2.98
Rot. Bonds3

About N-[(2E,4E)-1-chloro-3,5-difluorohexa-2,4-dien-2-yl]methanimine

N-[(2E,4E)-1-chloro-3,5-difluorohexa-2,4-dien-2-yl]methanimine (PubChem CID 167239958) has the molecular formula C7H8ClF2N and a molecular weight of 179.60 g/mol. Its IUPAC name is N-[(2E,4E)-1-chloro-3,5-difluorohexa-2,4-dien-2-yl]methanimine.

Molecular Properties

Compound NameN-[(2E,4E)-1-chloro-3,5-difluorohexa-2,4-dien-2-yl]methanimine
PubChem CID167239958
Molecular FormulaC7H8ClF2N
Molecular Weight179.60 g/mol
Exact Mass179.03
IUPAC NameN-[(2E,4E)-1-chloro-3,5-difluorohexa-2,4-dien-2-yl]methanimine
SMILESC=N/C(CCl)=C(F)\C=C(/C)F
InChIInChI=1S/C7H8ClF2N/c1-5(9)3-6(10)7(4-8)11-2/h3H,2,4H2,1H3/b5-3+,7-6+
InChIKeyYQUGWRBXKRDOBS-TWTPFVCWSA-N
XLogP2.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.60
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-chlorobut-2-en-2-yl]methanimidoyl fluoride
CID 118087065
N-[(2Z,4E)-6-chloro-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine
CID 139452581
N-[(2E,4E)-3-chloro-6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine
CID 142010067

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-1-chloro-3,5-difluorohexa-2,4-dien-2-yl]methanimine?
The IUPAC name of N-[(2E,4E)-1-chloro-3,5-difluorohexa-2,4-dien-2-yl]methanimine (CID 167239958) is N-[(2E,4E)-1-chloro-3,5-difluorohexa-2,4-dien-2-yl]methanimine.
What is the SMILES notation for N-[(2E,4E)-1-chloro-3,5-difluorohexa-2,4-dien-2-yl]methanimine?
The canonical SMILES for N-[(2E,4E)-1-chloro-3,5-difluorohexa-2,4-dien-2-yl]methanimine is C=N/C(CCl)=C(F)\C=C(/C)F.
What is the InChIKey of N-[(2E,4E)-1-chloro-3,5-difluorohexa-2,4-dien-2-yl]methanimine?
The InChIKey is YQUGWRBXKRDOBS-TWTPFVCWSA-N. The full InChI is InChI=1S/C7H8ClF2N/c1-5(9)3-6(10)7(4-8)11-2/h3H,2,4H2,1H3/b5-3+,7-6+.
What are the key properties of N-[(2E,4E)-1-chloro-3,5-difluorohexa-2,4-dien-2-yl]methanimine?
N-[(2E,4E)-1-chloro-3,5-difluorohexa-2,4-dien-2-yl]methanimine has a molecular weight of 179.60 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-1-chloro-3,5-difluorohexa-2,4-dien-2-yl]methanimine is sourced from PubChem (CID 167239958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).