(1E,3E)-4-chloro-5-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)hexa-1,3,5-triene-1,5-diamine

C14H8Cl2F6N4O4 — CID 88907698

IUPAC(1E,3E)-4-chloro-5-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)hexa-1,3,5-triene-1,5-diamine
SMILESC=C(Nc1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-])/C(Cl)=C\C(=C/N)C(F)(F)F
InChIInChI=1S/C14H8Cl2F6N4O4/c1-5(8(15)2-6(4-23)13(17,18)19)24-11-9(25(27)28)3-7(14(20,21)22)10(16)12(11)26(29)30/h2-4,24H,1,23H2/b6-4+,8-2+
InChIKeyXWRYQIVRCSEVKG-LYUCFMSQSA-N
MW481.14 g/mol
LogP5.63
Rot. Bonds6

About (1E,3E)-4-chloro-5-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)hexa-1,3,5-triene-1,5-diamine

(1E,3E)-4-chloro-5-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)hexa-1,3,5-triene-1,5-diamine (PubChem CID 88907698) has the molecular formula C14H8Cl2F6N4O4 and a molecular weight of 481.14 g/mol. Its IUPAC name is (1E,3E)-4-chloro-5-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)hexa-1,3,5-triene-1,5-diamine.

Molecular Properties

Compound Name(1E,3E)-4-chloro-5-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)hexa-1,3,5-triene-1,5-diamine
PubChem CID88907698
Molecular FormulaC14H8Cl2F6N4O4
Molecular Weight481.14 g/mol
Exact Mass479.98
IUPAC Name(1E,3E)-4-chloro-5-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)hexa-1,3,5-triene-1,5-diamine
SMILESC=C(Nc1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-])/C(Cl)=C\C(=C/N)C(F)(F)F
InChIInChI=1S/C14H8Cl2F6N4O4/c1-5(8(15)2-6(4-23)13(17,18)19)24-11-9(25(27)28)3-7(14(20,21)22)10(16)12(11)26(29)30/h2-4,24H,1,23H2/b6-4+,8-2+
InChIKeyXWRYQIVRCSEVKG-LYUCFMSQSA-N
XLogP5.63
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.14
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(2-chloroprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21413090
3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21321500
3-chloro-N-cyclopropyl-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21413083
2-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 14478865
3-chloro-N-(3-methoxypropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 20571869
3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine;dihydroxy(oxo)phosphanium
CID 90239361
3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile
CID 21321515
4-nitro-2,5-bis(trifluoromethyl)aniline
CID 121234795
3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline
CID 89226929
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid
CID 22137841

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-chloro-5-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)hexa-1,3,5-triene-1,5-diamine?
The IUPAC name of (1E,3E)-4-chloro-5-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)hexa-1,3,5-triene-1,5-diamine (CID 88907698) is (1E,3E)-4-chloro-5-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)hexa-1,3,5-triene-1,5-diamine.
What is the SMILES notation for (1E,3E)-4-chloro-5-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)hexa-1,3,5-triene-1,5-diamine?
The canonical SMILES for (1E,3E)-4-chloro-5-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)hexa-1,3,5-triene-1,5-diamine is C=C(Nc1c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c1[N+](=O)[O-])/C(Cl)=C\C(=C/N)C(F)(F)F.
What is the InChIKey of (1E,3E)-4-chloro-5-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)hexa-1,3,5-triene-1,5-diamine?
The InChIKey is XWRYQIVRCSEVKG-LYUCFMSQSA-N. The full InChI is InChI=1S/C14H8Cl2F6N4O4/c1-5(8(15)2-6(4-23)13(17,18)19)24-11-9(25(27)28)3-7(14(20,21)22)10(16)12(11)26(29)30/h2-4,24H,1,23H2/b6-4+,8-2+.
What are the key properties of (1E,3E)-4-chloro-5-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)hexa-1,3,5-triene-1,5-diamine?
(1E,3E)-4-chloro-5-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)hexa-1,3,5-triene-1,5-diamine has a molecular weight of 481.14 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-chloro-5-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)hexa-1,3,5-triene-1,5-diamine is sourced from PubChem (CID 88907698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).