(3E)-4-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]buta-1,3-diene-1,1,4-triamine

C10H17F3N4 — CID 178030376

IUPAC(3E)-4-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]buta-1,3-diene-1,1,4-triamine
SMILESNC(N)=C/C=C(\N)N1CCC(CC(F)(F)F)C1
InChIInChI=1S/C10H17F3N4/c11-10(12,13)5-7-3-4-17(6-7)9(16)2-1-8(14)15/h1-2,7H,3-6,14-16H2/b9-2+
InChIKeySHIFMYODBHVKRW-XNWCZRBMSA-N
MW250.27 g/mol
LogP0.82
Rot. Bonds3

About (3E)-4-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]buta-1,3-diene-1,1,4-triamine

(3E)-4-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]buta-1,3-diene-1,1,4-triamine (PubChem CID 178030376) has the molecular formula C10H17F3N4 and a molecular weight of 250.27 g/mol. Its IUPAC name is (3E)-4-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]buta-1,3-diene-1,1,4-triamine.

Molecular Properties

Compound Name(3E)-4-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]buta-1,3-diene-1,1,4-triamine
PubChem CID178030376
Molecular FormulaC10H17F3N4
Molecular Weight250.27 g/mol
Exact Mass250.14
IUPAC Name(3E)-4-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]buta-1,3-diene-1,1,4-triamine
SMILESNC(N)=C/C=C(\N)N1CCC(CC(F)(F)F)C1
InChIInChI=1S/C10H17F3N4/c11-10(12,13)5-7-3-4-17(6-7)9(16)2-1-8(14)15/h1-2,7H,3-6,14-16H2/b9-2+
InChIKeySHIFMYODBHVKRW-XNWCZRBMSA-N
XLogP0.82
TPSA81.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3E)-4-[4-(trifluoromethyl)piperidin-1-yl]buta-1,3-diene-1,1,4-triamine
CID 178030432
2,2,2-trifluoro-1-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]ethanone
CID 155894161
3-[[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]amino]propanoic acid
CID 122018174
(4-methyl-1H-pyrazol-5-yl)-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
CID 126798384
3-(cyclopentylamino)-5-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
CID 83999887
5-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyridine-3-carboxylic acid
CID 166254894
(1E,3Z)-1-(4-amino-3-methylpiperidin-1-yl)penta-1,3-diene-1,4-diamine;ethane
CID 145198026
ethane;(1E,3Z)-1-[3-(trifluoromethyl)piperazin-1-yl]penta-1,3-diene-1,4-diamine
CID 145197589
(3S)-N-[3-(2,6-diamino-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 159500283
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 114801279
1-[(1E,3Z)-1,4-diamino-5,5-dimethylhexa-1,3-dienyl]piperidin-3-ol
CID 134406343
(3R)-3-(2,2-dimethylpropyl)-N,N-dimethylpyrrolidine-1-carboxamide
CID 164775319

Frequently Asked Questions

What is the IUPAC name of (3E)-4-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]buta-1,3-diene-1,1,4-triamine?
The IUPAC name of (3E)-4-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]buta-1,3-diene-1,1,4-triamine (CID 178030376) is (3E)-4-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]buta-1,3-diene-1,1,4-triamine.
What is the SMILES notation for (3E)-4-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]buta-1,3-diene-1,1,4-triamine?
The canonical SMILES for (3E)-4-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]buta-1,3-diene-1,1,4-triamine is NC(N)=C/C=C(\N)N1CCC(CC(F)(F)F)C1.
What is the InChIKey of (3E)-4-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]buta-1,3-diene-1,1,4-triamine?
The InChIKey is SHIFMYODBHVKRW-XNWCZRBMSA-N. The full InChI is InChI=1S/C10H17F3N4/c11-10(12,13)5-7-3-4-17(6-7)9(16)2-1-8(14)15/h1-2,7H,3-6,14-16H2/b9-2+.
What are the key properties of (3E)-4-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]buta-1,3-diene-1,1,4-triamine?
(3E)-4-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]buta-1,3-diene-1,1,4-triamine has a molecular weight of 250.27 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-[3-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]buta-1,3-diene-1,1,4-triamine is sourced from PubChem (CID 178030376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).