(2S,3Z)-5-methyl-3-[2-methyl-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]hydrazinyl]hexa-3,5-dien-2-amine

C12H20F3N3 — CID 137447313

IUPAC(2S,3Z)-5-methyl-3-[2-methyl-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]hydrazinyl]hexa-3,5-dien-2-amine
SMILESC=C(C)/C=C(\NN(C)/C(=C\C)C(F)(F)F)[C@H](C)N
InChIInChI=1S/C12H20F3N3/c1-6-11(12(13,14)15)18(5)17-10(9(4)16)7-8(2)3/h6-7,9,17H,2,16H2,1,3-5H3/b10-7-,11-6-/t9-/m0/s1
InChIKeyJNXMEUAISZQTNJ-DORPGIIVSA-N
MW263.31 g/mol
LogP2.70
Rot. Bonds5

About (2S,3Z)-5-methyl-3-[2-methyl-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]hydrazinyl]hexa-3,5-dien-2-amine

(2S,3Z)-5-methyl-3-[2-methyl-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]hydrazinyl]hexa-3,5-dien-2-amine (PubChem CID 137447313) has the molecular formula C12H20F3N3 and a molecular weight of 263.31 g/mol. Its IUPAC name is (2S,3Z)-5-methyl-3-[2-methyl-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]hydrazinyl]hexa-3,5-dien-2-amine.

Molecular Properties

Compound Name(2S,3Z)-5-methyl-3-[2-methyl-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]hydrazinyl]hexa-3,5-dien-2-amine
PubChem CID137447313
Molecular FormulaC12H20F3N3
Molecular Weight263.31 g/mol
Exact Mass263.16
IUPAC Name(2S,3Z)-5-methyl-3-[2-methyl-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]hydrazinyl]hexa-3,5-dien-2-amine
SMILESC=C(C)/C=C(\NN(C)/C(=C\C)C(F)(F)F)[C@H](C)N
InChIInChI=1S/C12H20F3N3/c1-6-11(12(13,14)15)18(5)17-10(9(4)16)7-8(2)3/h6-7,9,17H,2,16H2,1,3-5H3/b10-7-,11-6-/t9-/m0/s1
InChIKeyJNXMEUAISZQTNJ-DORPGIIVSA-N
XLogP2.70
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3Z)-5-methyl-3-[2-methyl-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]hydrazinyl]hexa-3,5-dien-2-amine?
The IUPAC name of (2S,3Z)-5-methyl-3-[2-methyl-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]hydrazinyl]hexa-3,5-dien-2-amine (CID 137447313) is (2S,3Z)-5-methyl-3-[2-methyl-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]hydrazinyl]hexa-3,5-dien-2-amine.
What is the SMILES notation for (2S,3Z)-5-methyl-3-[2-methyl-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]hydrazinyl]hexa-3,5-dien-2-amine?
The canonical SMILES for (2S,3Z)-5-methyl-3-[2-methyl-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]hydrazinyl]hexa-3,5-dien-2-amine is C=C(C)/C=C(\NN(C)/C(=C\C)C(F)(F)F)[C@H](C)N.
What is the InChIKey of (2S,3Z)-5-methyl-3-[2-methyl-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]hydrazinyl]hexa-3,5-dien-2-amine?
The InChIKey is JNXMEUAISZQTNJ-DORPGIIVSA-N. The full InChI is InChI=1S/C12H20F3N3/c1-6-11(12(13,14)15)18(5)17-10(9(4)16)7-8(2)3/h6-7,9,17H,2,16H2,1,3-5H3/b10-7-,11-6-/t9-/m0/s1.
What are the key properties of (2S,3Z)-5-methyl-3-[2-methyl-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]hydrazinyl]hexa-3,5-dien-2-amine?
(2S,3Z)-5-methyl-3-[2-methyl-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]hydrazinyl]hexa-3,5-dien-2-amine has a molecular weight of 263.31 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3Z)-5-methyl-3-[2-methyl-2-[(Z)-1,1,1-trifluorobut-2-en-2-yl]hydrazinyl]hexa-3,5-dien-2-amine is sourced from PubChem (CID 137447313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).