(3Z)-5-methyl-3,4-bis(trifluoromethyl)hexa-3,5-dien-2-imine

C9H9F6N — CID 162605638

IUPAC(3Z)-5-methyl-3,4-bis(trifluoromethyl)hexa-3,5-dien-2-imine
SMILES[H]/N=C(C)/C(=C(\C(=C)C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H9F6N/c1-4(2)6(8(10,11)12)7(5(3)16)9(13,14)15/h16H,1H2,2-3H3/b7-6-,16-5+
InChIKeyGMGIABXXGDIBKG-PIEALQRTSA-N
MW245.17 g/mol
LogP4.02
Rot. Bonds2

About (3Z)-5-methyl-3,4-bis(trifluoromethyl)hexa-3,5-dien-2-imine

(3Z)-5-methyl-3,4-bis(trifluoromethyl)hexa-3,5-dien-2-imine (PubChem CID 162605638) has the molecular formula C9H9F6N and a molecular weight of 245.17 g/mol. Its IUPAC name is (3Z)-5-methyl-3,4-bis(trifluoromethyl)hexa-3,5-dien-2-imine.

Molecular Properties

Compound Name(3Z)-5-methyl-3,4-bis(trifluoromethyl)hexa-3,5-dien-2-imine
PubChem CID162605638
Molecular FormulaC9H9F6N
Molecular Weight245.17 g/mol
Exact Mass245.06
IUPAC Name(3Z)-5-methyl-3,4-bis(trifluoromethyl)hexa-3,5-dien-2-imine
SMILES[H]/N=C(C)/C(=C(\C(=C)C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H9F6N/c1-4(2)6(8(10,11)12)7(5(3)16)9(13,14)15/h16H,1H2,2-3H3/b7-6-,16-5+
InChIKeyGMGIABXXGDIBKG-PIEALQRTSA-N
XLogP4.02
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.17
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-methyl-3,4-bis(trifluoromethyl)hexa-3,5-dien-2-imine?
The IUPAC name of (3Z)-5-methyl-3,4-bis(trifluoromethyl)hexa-3,5-dien-2-imine (CID 162605638) is (3Z)-5-methyl-3,4-bis(trifluoromethyl)hexa-3,5-dien-2-imine.
What is the SMILES notation for (3Z)-5-methyl-3,4-bis(trifluoromethyl)hexa-3,5-dien-2-imine?
The canonical SMILES for (3Z)-5-methyl-3,4-bis(trifluoromethyl)hexa-3,5-dien-2-imine is [H]/N=C(C)/C(=C(\C(=C)C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3Z)-5-methyl-3,4-bis(trifluoromethyl)hexa-3,5-dien-2-imine?
The InChIKey is GMGIABXXGDIBKG-PIEALQRTSA-N. The full InChI is InChI=1S/C9H9F6N/c1-4(2)6(8(10,11)12)7(5(3)16)9(13,14)15/h16H,1H2,2-3H3/b7-6-,16-5+.
What are the key properties of (3Z)-5-methyl-3,4-bis(trifluoromethyl)hexa-3,5-dien-2-imine?
(3Z)-5-methyl-3,4-bis(trifluoromethyl)hexa-3,5-dien-2-imine has a molecular weight of 245.17 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-methyl-3,4-bis(trifluoromethyl)hexa-3,5-dien-2-imine is sourced from PubChem (CID 162605638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).