4-chloro-2-[3-[[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]amino]cyclohexen-1-yl]aniline

C19H22ClFN2 — CID 142977064

IUPAC4-chloro-2-[3-[[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]amino]cyclohexen-1-yl]aniline
SMILESC=C/C(F)=C\C=C(/C)NC1C=C(c2cc(Cl)ccc2N)CCC1
InChIInChI=1S/C19H22ClFN2/c1-3-16(21)9-7-13(2)23-17-6-4-5-14(11-17)18-12-15(20)8-10-19(18)22/h3,7-12,17,23H,1,4-6,22H2,2H3/b13-7+,16-9+
InChIKeyPECCXRNPXAIVSM-HMFVYWHISA-N
MW332.85 g/mol
LogP5.39
Rot. Bonds5

About 4-chloro-2-[3-[[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]amino]cyclohexen-1-yl]aniline

4-chloro-2-[3-[[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]amino]cyclohexen-1-yl]aniline (PubChem CID 142977064) has the molecular formula C19H22ClFN2 and a molecular weight of 332.85 g/mol. Its IUPAC name is 4-chloro-2-[3-[[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]amino]cyclohexen-1-yl]aniline.

Molecular Properties

Compound Name4-chloro-2-[3-[[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]amino]cyclohexen-1-yl]aniline
PubChem CID142977064
Molecular FormulaC19H22ClFN2
Molecular Weight332.85 g/mol
Exact Mass332.15
IUPAC Name4-chloro-2-[3-[[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]amino]cyclohexen-1-yl]aniline
SMILESC=C/C(F)=C\C=C(/C)NC1C=C(c2cc(Cl)ccc2N)CCC1
InChIInChI=1S/C19H22ClFN2/c1-3-16(21)9-7-13(2)23-17-6-4-5-14(11-17)18-12-15(20)8-10-19(18)22/h3,7-12,17,23H,1,4-6,22H2,2H3/b13-7+,16-9+
InChIKeyPECCXRNPXAIVSM-HMFVYWHISA-N
XLogP5.39
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.85
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-[[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]amino]cyclohexen-1-yl]aniline?
The IUPAC name of 4-chloro-2-[3-[[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]amino]cyclohexen-1-yl]aniline (CID 142977064) is 4-chloro-2-[3-[[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]amino]cyclohexen-1-yl]aniline.
What is the SMILES notation for 4-chloro-2-[3-[[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]amino]cyclohexen-1-yl]aniline?
The canonical SMILES for 4-chloro-2-[3-[[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]amino]cyclohexen-1-yl]aniline is C=C/C(F)=C\C=C(/C)NC1C=C(c2cc(Cl)ccc2N)CCC1.
What is the InChIKey of 4-chloro-2-[3-[[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]amino]cyclohexen-1-yl]aniline?
The InChIKey is PECCXRNPXAIVSM-HMFVYWHISA-N. The full InChI is InChI=1S/C19H22ClFN2/c1-3-16(21)9-7-13(2)23-17-6-4-5-14(11-17)18-12-15(20)8-10-19(18)22/h3,7-12,17,23H,1,4-6,22H2,2H3/b13-7+,16-9+.
What are the key properties of 4-chloro-2-[3-[[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]amino]cyclohexen-1-yl]aniline?
4-chloro-2-[3-[[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]amino]cyclohexen-1-yl]aniline has a molecular weight of 332.85 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-[[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]amino]cyclohexen-1-yl]aniline is sourced from PubChem (CID 142977064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).