N-[2-[amino-[(Z)-2-amino-1-(2,3,4,5,6-pentafluorophenyl)ethenyl]amino]ethyl]-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylaniline

C29H33F5N4 — CID 144577423

IUPACN-[2-[amino-[(Z)-2-amino-1-(2,3,4,5,6-pentafluorophenyl)ethenyl]amino]ethyl]-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylaniline
SMILESC/C=C1/C=C(/C=C/c2ccc(N(C)CCN(N)/C(=C\N)c3c(F)c(F)c(F)c(F)c3F)cc2)CC(C)(C)C1
InChIInChI=1S/C29H33F5N4/c1-5-18-14-20(16-29(2,3)15-18)7-6-19-8-10-21(11-9-19)37(4)12-13-38(36)22(17-35)23-24(30)26(32)28(34)27(33)25(23)31/h5-11,14,17H,12-13,15-16,35-36H2,1-4H3/b7-6+,18-5-,22-17-
InChIKeyCINMQZLHXWAZLL-CZQKEZNPSA-N
MW532.60 g/mol
LogP6.66
Rot. Bonds8

About N-[2-[amino-[(Z)-2-amino-1-(2,3,4,5,6-pentafluorophenyl)ethenyl]amino]ethyl]-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylaniline

N-[2-[amino-[(Z)-2-amino-1-(2,3,4,5,6-pentafluorophenyl)ethenyl]amino]ethyl]-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylaniline (PubChem CID 144577423) has the molecular formula C29H33F5N4 and a molecular weight of 532.60 g/mol. Its IUPAC name is N-[2-[amino-[(Z)-2-amino-1-(2,3,4,5,6-pentafluorophenyl)ethenyl]amino]ethyl]-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylaniline.

Molecular Properties

Compound NameN-[2-[amino-[(Z)-2-amino-1-(2,3,4,5,6-pentafluorophenyl)ethenyl]amino]ethyl]-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylaniline
PubChem CID144577423
Molecular FormulaC29H33F5N4
Molecular Weight532.60 g/mol
Exact Mass532.26
IUPAC NameN-[2-[amino-[(Z)-2-amino-1-(2,3,4,5,6-pentafluorophenyl)ethenyl]amino]ethyl]-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylaniline
SMILESC/C=C1/C=C(/C=C/c2ccc(N(C)CCN(N)/C(=C\N)c3c(F)c(F)c(F)c(F)c3F)cc2)CC(C)(C)C1
InChIInChI=1S/C29H33F5N4/c1-5-18-14-20(16-29(2,3)15-18)7-6-19-8-10-21(11-9-19)37(4)12-13-38(36)22(17-35)23-24(30)26(32)28(34)27(33)25(23)31/h5-11,14,17H,12-13,15-16,35-36H2,1-4H3/b7-6+,18-5-,22-17-
InChIKeyCINMQZLHXWAZLL-CZQKEZNPSA-N
XLogP6.66
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[amino-[(Z)-2-amino-1-(2,3,4,5,6-pentafluorophenyl)ethenyl]amino]ethyl]-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylaniline?
The IUPAC name of N-[2-[amino-[(Z)-2-amino-1-(2,3,4,5,6-pentafluorophenyl)ethenyl]amino]ethyl]-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylaniline (CID 144577423) is N-[2-[amino-[(Z)-2-amino-1-(2,3,4,5,6-pentafluorophenyl)ethenyl]amino]ethyl]-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylaniline.
What is the SMILES notation for N-[2-[amino-[(Z)-2-amino-1-(2,3,4,5,6-pentafluorophenyl)ethenyl]amino]ethyl]-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylaniline?
The canonical SMILES for N-[2-[amino-[(Z)-2-amino-1-(2,3,4,5,6-pentafluorophenyl)ethenyl]amino]ethyl]-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylaniline is C/C=C1/C=C(/C=C/c2ccc(N(C)CCN(N)/C(=C\N)c3c(F)c(F)c(F)c(F)c3F)cc2)CC(C)(C)C1.
What is the InChIKey of N-[2-[amino-[(Z)-2-amino-1-(2,3,4,5,6-pentafluorophenyl)ethenyl]amino]ethyl]-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylaniline?
The InChIKey is CINMQZLHXWAZLL-CZQKEZNPSA-N. The full InChI is InChI=1S/C29H33F5N4/c1-5-18-14-20(16-29(2,3)15-18)7-6-19-8-10-21(11-9-19)37(4)12-13-38(36)22(17-35)23-24(30)26(32)28(34)27(33)25(23)31/h5-11,14,17H,12-13,15-16,35-36H2,1-4H3/b7-6+,18-5-,22-17-.
What are the key properties of N-[2-[amino-[(Z)-2-amino-1-(2,3,4,5,6-pentafluorophenyl)ethenyl]amino]ethyl]-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylaniline?
N-[2-[amino-[(Z)-2-amino-1-(2,3,4,5,6-pentafluorophenyl)ethenyl]amino]ethyl]-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylaniline has a molecular weight of 532.60 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[amino-[(Z)-2-amino-1-(2,3,4,5,6-pentafluorophenyl)ethenyl]amino]ethyl]-4-[(E)-2-[(3E)-3-ethylidene-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylaniline is sourced from PubChem (CID 144577423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).