butane;(3Z)-4-[2-(trifluoromethyl)-3-pyridinyl]buta-1,3-diene-1,1,4-triamine

C14H21F3N4 — CID 168913039

IUPACbutane;(3Z)-4-[2-(trifluoromethyl)-3-pyridinyl]buta-1,3-diene-1,1,4-triamine
SMILESCCCC.NC(N)=C/C=C(\N)c1cccnc1C(F)(F)F
InChIInChI=1S/C10H11F3N4.C4H10/c11-10(12,13)9-6(2-1-5-17-9)7(14)3-4-8(15)16;1-3-4-2/h1-5H,14-16H2;3-4H2,1-2H3/b7-3-;
InChIKeyBBMXZCNGCARJAC-WYLUAFJRSA-N
MW302.34 g/mol
LogP2.97
Rot. Bonds3

About butane;(3Z)-4-[2-(trifluoromethyl)-3-pyridinyl]buta-1,3-diene-1,1,4-triamine

butane;(3Z)-4-[2-(trifluoromethyl)-3-pyridinyl]buta-1,3-diene-1,1,4-triamine (PubChem CID 168913039) has the molecular formula C14H21F3N4 and a molecular weight of 302.34 g/mol. Its IUPAC name is butane;(3Z)-4-[2-(trifluoromethyl)-3-pyridinyl]buta-1,3-diene-1,1,4-triamine.

Molecular Properties

Compound Namebutane;(3Z)-4-[2-(trifluoromethyl)-3-pyridinyl]buta-1,3-diene-1,1,4-triamine
PubChem CID168913039
Molecular FormulaC14H21F3N4
Molecular Weight302.34 g/mol
Exact Mass302.17
IUPAC Namebutane;(3Z)-4-[2-(trifluoromethyl)-3-pyridinyl]buta-1,3-diene-1,1,4-triamine
SMILESCCCC.NC(N)=C/C=C(\N)c1cccnc1C(F)(F)F
InChIInChI=1S/C10H11F3N4.C4H10/c11-10(12,13)9-6(2-1-5-17-9)7(14)3-4-8(15)16;1-3-4-2/h1-5H,14-16H2;3-4H2,1-2H3/b7-3-;
InChIKeyBBMXZCNGCARJAC-WYLUAFJRSA-N
XLogP2.97
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;(3Z)-4-[2-(trifluoromethyl)-3-pyridinyl]buta-1,3-diene-1,1,4-triamine?
The IUPAC name of butane;(3Z)-4-[2-(trifluoromethyl)-3-pyridinyl]buta-1,3-diene-1,1,4-triamine (CID 168913039) is butane;(3Z)-4-[2-(trifluoromethyl)-3-pyridinyl]buta-1,3-diene-1,1,4-triamine.
What is the SMILES notation for butane;(3Z)-4-[2-(trifluoromethyl)-3-pyridinyl]buta-1,3-diene-1,1,4-triamine?
The canonical SMILES for butane;(3Z)-4-[2-(trifluoromethyl)-3-pyridinyl]buta-1,3-diene-1,1,4-triamine is CCCC.NC(N)=C/C=C(\N)c1cccnc1C(F)(F)F.
What is the InChIKey of butane;(3Z)-4-[2-(trifluoromethyl)-3-pyridinyl]buta-1,3-diene-1,1,4-triamine?
The InChIKey is BBMXZCNGCARJAC-WYLUAFJRSA-N. The full InChI is InChI=1S/C10H11F3N4.C4H10/c11-10(12,13)9-6(2-1-5-17-9)7(14)3-4-8(15)16;1-3-4-2/h1-5H,14-16H2;3-4H2,1-2H3/b7-3-;.
What are the key properties of butane;(3Z)-4-[2-(trifluoromethyl)-3-pyridinyl]buta-1,3-diene-1,1,4-triamine?
butane;(3Z)-4-[2-(trifluoromethyl)-3-pyridinyl]buta-1,3-diene-1,1,4-triamine has a molecular weight of 302.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(3Z)-4-[2-(trifluoromethyl)-3-pyridinyl]buta-1,3-diene-1,1,4-triamine is sourced from PubChem (CID 168913039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).