(1Z)-1-N-[5-(1,1-difluoroethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-5-[[(Z)-2-propan-2-ylbut-2-enylidene]amino]hexa-1,5-diene-1,2-diamine

C21H30F3N3 — CID 130321549

IUPAC(1Z)-1-N-[5-(1,1-difluoroethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-5-[[(Z)-2-propan-2-ylbut-2-enylidene]amino]hexa-1,5-diene-1,2-diamine
SMILESC=C(CC/C(N)=C/NC1=CCC(F)C(C(C)(F)F)=C1)/N=C/C(=C\C)C(C)C
InChIInChI=1S/C21H30F3N3/c1-6-16(14(2)3)12-26-15(4)7-8-17(25)13-27-18-9-10-20(22)19(11-18)21(5,23)24/h6,9,11-14,20,27H,4,7-8,10,25H2,1-3,5H3/b16-6+,17-13-,26-12+
InChIKeyNPXXEQSUDGHJQQ-FCSQSOFDSA-N
MW381.49 g/mol
LogP5.55
Rot. Bonds9

About (1Z)-1-N-[5-(1,1-difluoroethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-5-[[(Z)-2-propan-2-ylbut-2-enylidene]amino]hexa-1,5-diene-1,2-diamine

(1Z)-1-N-[5-(1,1-difluoroethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-5-[[(Z)-2-propan-2-ylbut-2-enylidene]amino]hexa-1,5-diene-1,2-diamine (PubChem CID 130321549) has the molecular formula C21H30F3N3 and a molecular weight of 381.49 g/mol. Its IUPAC name is (1Z)-1-N-[5-(1,1-difluoroethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-5-[[(Z)-2-propan-2-ylbut-2-enylidene]amino]hexa-1,5-diene-1,2-diamine.

Molecular Properties

Compound Name(1Z)-1-N-[5-(1,1-difluoroethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-5-[[(Z)-2-propan-2-ylbut-2-enylidene]amino]hexa-1,5-diene-1,2-diamine
PubChem CID130321549
Molecular FormulaC21H30F3N3
Molecular Weight381.49 g/mol
Exact Mass381.24
IUPAC Name(1Z)-1-N-[5-(1,1-difluoroethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-5-[[(Z)-2-propan-2-ylbut-2-enylidene]amino]hexa-1,5-diene-1,2-diamine
SMILESC=C(CC/C(N)=C/NC1=CCC(F)C(C(C)(F)F)=C1)/N=C/C(=C\C)C(C)C
InChIInChI=1S/C21H30F3N3/c1-6-16(14(2)3)12-26-15(4)7-8-17(25)13-27-18-9-10-20(22)19(11-18)21(5,23)24/h6,9,11-14,20,27H,4,7-8,10,25H2,1-3,5H3/b16-6+,17-13-,26-12+
InChIKeyNPXXEQSUDGHJQQ-FCSQSOFDSA-N
XLogP5.55
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.49
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1Z)-1-N-[5-(1,1-difluoroethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-5-[[(Z)-2-propan-2-ylbut-2-enylidene]amino]hexa-1,5-diene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-1-N-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)-5-[[(Z)-2-fluoro-3-(propylamino)but-2-enylidene]amino]pent-1-ene-1,2-diamine
CID 130321334
3-[[(3E,5E)-9-fluoro-3,5,9-trimethyldeca-3,5-dien-2-yl]iminomethyl]-N,2-dimethyl-1,4-dihydropyridin-4-amine
CID 137247884
(Z,4E)-4-[(2E)-2-but-3-en-2-ylidene-1H-pyrrol-3-ylidene]-N,3-dimethyl-2-[4-[[(E)-3-(methylideneamino)-2-(trifluoromethyl)prop-2-enylidene]amino]but-1-en-2-yl]pent-2-en-1-amine
CID 167255954
(4Z,6E)-1-[(4Z,6E)-7-fluoro-5-methylnona-4,6-dienyl]imino-2,8-dimethyl-5-N-(2,2,2-trifluoroethyl)nona-2,4,6,8-tetraene-3,5-diamine
CID 174097133
N-[3-butyl-6-(difluoromethyl)-1,2-dihydropyridin-4-yl]ethanimine
CID 154643434
2-[[(2E,4E,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclohexen-1-amine
CID 178040556
3-[(E)-cyclohexa-2,4-dien-1-ylidenemethyl]-N-ethylbuta-1,3-dien-2-amine;3-ethyl-5-(3-fluorobutyl)-2,3-dihydropyridine;molecular hydrogen;hydrofluoride
CID 144096700

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-N-[5-(1,1-difluoroethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-5-[[(Z)-2-propan-2-ylbut-2-enylidene]amino]hexa-1,5-diene-1,2-diamine?
The IUPAC name of (1Z)-1-N-[5-(1,1-difluoroethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-5-[[(Z)-2-propan-2-ylbut-2-enylidene]amino]hexa-1,5-diene-1,2-diamine (CID 130321549) is (1Z)-1-N-[5-(1,1-difluoroethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-5-[[(Z)-2-propan-2-ylbut-2-enylidene]amino]hexa-1,5-diene-1,2-diamine.
What is the SMILES notation for (1Z)-1-N-[5-(1,1-difluoroethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-5-[[(Z)-2-propan-2-ylbut-2-enylidene]amino]hexa-1,5-diene-1,2-diamine?
The canonical SMILES for (1Z)-1-N-[5-(1,1-difluoroethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-5-[[(Z)-2-propan-2-ylbut-2-enylidene]amino]hexa-1,5-diene-1,2-diamine is C=C(CC/C(N)=C/NC1=CCC(F)C(C(C)(F)F)=C1)/N=C/C(=C\C)C(C)C.
What is the InChIKey of (1Z)-1-N-[5-(1,1-difluoroethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-5-[[(Z)-2-propan-2-ylbut-2-enylidene]amino]hexa-1,5-diene-1,2-diamine?
The InChIKey is NPXXEQSUDGHJQQ-FCSQSOFDSA-N. The full InChI is InChI=1S/C21H30F3N3/c1-6-16(14(2)3)12-26-15(4)7-8-17(25)13-27-18-9-10-20(22)19(11-18)21(5,23)24/h6,9,11-14,20,27H,4,7-8,10,25H2,1-3,5H3/b16-6+,17-13-,26-12+.
What are the key properties of (1Z)-1-N-[5-(1,1-difluoroethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-5-[[(Z)-2-propan-2-ylbut-2-enylidene]amino]hexa-1,5-diene-1,2-diamine?
(1Z)-1-N-[5-(1,1-difluoroethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-5-[[(Z)-2-propan-2-ylbut-2-enylidene]amino]hexa-1,5-diene-1,2-diamine has a molecular weight of 381.49 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-N-[5-(1,1-difluoroethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-5-[[(Z)-2-propan-2-ylbut-2-enylidene]amino]hexa-1,5-diene-1,2-diamine is sourced from PubChem (CID 130321549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).