(1Z,3E)-1,4-dichloro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]buta-1,3-diene-1,4-diamine

C9H12Cl2F3N3 — CID 165128832

IUPAC(1Z,3E)-1,4-dichloro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]buta-1,3-diene-1,4-diamine
SMILESN/C(Cl)=C(\C=C(/N)Cl)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C9H12Cl2F3N3/c10-7(15)3-6(8(11)16)17-2-1-5(4-17)9(12,13)14/h3,5H,1-2,4,15-16H2/b7-3-,8-6+
InChIKeyLDVRLLKERZBVKZ-SYTHDNBVSA-N
MW290.12 g/mol
LogP2.28
Rot. Bonds2

About (1Z,3E)-1,4-dichloro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]buta-1,3-diene-1,4-diamine

(1Z,3E)-1,4-dichloro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]buta-1,3-diene-1,4-diamine (PubChem CID 165128832) has the molecular formula C9H12Cl2F3N3 and a molecular weight of 290.12 g/mol. Its IUPAC name is (1Z,3E)-1,4-dichloro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]buta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1Z,3E)-1,4-dichloro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]buta-1,3-diene-1,4-diamine
PubChem CID165128832
Molecular FormulaC9H12Cl2F3N3
Molecular Weight290.12 g/mol
Exact Mass289.04
IUPAC Name(1Z,3E)-1,4-dichloro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]buta-1,3-diene-1,4-diamine
SMILESN/C(Cl)=C(\C=C(/N)Cl)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C9H12Cl2F3N3/c10-7(15)3-6(8(11)16)17-2-1-5(4-17)9(12,13)14/h3,5H,1-2,4,15-16H2/b7-3-,8-6+
InChIKeyLDVRLLKERZBVKZ-SYTHDNBVSA-N
XLogP2.28
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1Z,3E)-1,4-dichloro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]buta-1,3-diene-1,4-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

3-(trifluoromethyl)pyrrolidine-1-carboxylic acid
CID 68960717
cis-(1R,3S)-3-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxamide
CID 136587386
(3E)-4-[4-(trifluoromethyl)piperidin-1-yl]buta-1,3-diene-1,1,4-triamine
CID 178030432
(3S)-3-(trifluoromethyl)piperidine-1-carbonyl chloride
CID 165491183
1-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)-4-(trifluoromethyl)piperidine
CID 118673880
2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethanamine
CID 96745643
5-amino-1-[3-(trifluoromethyl)pyrrolidin-1-yl]hexan-1-one
CID 114271824
[(2R)-pyrrolidin-2-yl]-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 129320770
pyrrolidin-3-yl-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 121201194
1-sulfanyl-3-(trifluoromethyl)pyrrolidine
CID 135202722
ethane;1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 143567977
2-[3-(trifluoromethyl)pyrrolidin-1-yl]acetic acid
CID 121215375

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1,4-dichloro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]buta-1,3-diene-1,4-diamine?
The IUPAC name of (1Z,3E)-1,4-dichloro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]buta-1,3-diene-1,4-diamine (CID 165128832) is (1Z,3E)-1,4-dichloro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]buta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1Z,3E)-1,4-dichloro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]buta-1,3-diene-1,4-diamine?
The canonical SMILES for (1Z,3E)-1,4-dichloro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]buta-1,3-diene-1,4-diamine is N/C(Cl)=C(\C=C(/N)Cl)N1CCC(C(F)(F)F)C1.
What is the InChIKey of (1Z,3E)-1,4-dichloro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]buta-1,3-diene-1,4-diamine?
The InChIKey is LDVRLLKERZBVKZ-SYTHDNBVSA-N. The full InChI is InChI=1S/C9H12Cl2F3N3/c10-7(15)3-6(8(11)16)17-2-1-5(4-17)9(12,13)14/h3,5H,1-2,4,15-16H2/b7-3-,8-6+.
What are the key properties of (1Z,3E)-1,4-dichloro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]buta-1,3-diene-1,4-diamine?
(1Z,3E)-1,4-dichloro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]buta-1,3-diene-1,4-diamine has a molecular weight of 290.12 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1,4-dichloro-2-[3-(trifluoromethyl)pyrrolidin-1-yl]buta-1,3-diene-1,4-diamine is sourced from PubChem (CID 165128832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).