(1E)-2-methyl-1-(2,2,2-trifluoroethoxy)buta-1,3-dien-1-amine

C7H10F3NO — CID 138703095

IUPAC(1E)-2-methyl-1-(2,2,2-trifluoroethoxy)buta-1,3-dien-1-amine
SMILESC=C/C(C)=C(\N)OCC(F)(F)F
InChIInChI=1S/C7H10F3NO/c1-3-5(2)6(11)12-4-7(8,9)10/h3H,1,4,11H2,2H3/b6-5+
InChIKeyCEHRGAISWCNFPN-AATRIKPKSA-N
MW181.16 g/mol
LogP1.94
Rot. Bonds3

About (1E)-2-methyl-1-(2,2,2-trifluoroethoxy)buta-1,3-dien-1-amine

(1E)-2-methyl-1-(2,2,2-trifluoroethoxy)buta-1,3-dien-1-amine (PubChem CID 138703095) has the molecular formula C7H10F3NO and a molecular weight of 181.16 g/mol. Its IUPAC name is (1E)-2-methyl-1-(2,2,2-trifluoroethoxy)buta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-2-methyl-1-(2,2,2-trifluoroethoxy)buta-1,3-dien-1-amine
PubChem CID138703095
Molecular FormulaC7H10F3NO
Molecular Weight181.16 g/mol
Exact Mass181.07
IUPAC Name(1E)-2-methyl-1-(2,2,2-trifluoroethoxy)buta-1,3-dien-1-amine
SMILESC=C/C(C)=C(\N)OCC(F)(F)F
InChIInChI=1S/C7H10F3NO/c1-3-5(2)6(11)12-4-7(8,9)10/h3H,1,4,11H2,2H3/b6-5+
InChIKeyCEHRGAISWCNFPN-AATRIKPKSA-N
XLogP1.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-methyl-1-(2,2,2-trifluoroethoxy)buta-1,3-dien-1-amine?
The IUPAC name of (1E)-2-methyl-1-(2,2,2-trifluoroethoxy)buta-1,3-dien-1-amine (CID 138703095) is (1E)-2-methyl-1-(2,2,2-trifluoroethoxy)buta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-2-methyl-1-(2,2,2-trifluoroethoxy)buta-1,3-dien-1-amine?
The canonical SMILES for (1E)-2-methyl-1-(2,2,2-trifluoroethoxy)buta-1,3-dien-1-amine is C=C/C(C)=C(\N)OCC(F)(F)F.
What is the InChIKey of (1E)-2-methyl-1-(2,2,2-trifluoroethoxy)buta-1,3-dien-1-amine?
The InChIKey is CEHRGAISWCNFPN-AATRIKPKSA-N. The full InChI is InChI=1S/C7H10F3NO/c1-3-5(2)6(11)12-4-7(8,9)10/h3H,1,4,11H2,2H3/b6-5+.
What are the key properties of (1E)-2-methyl-1-(2,2,2-trifluoroethoxy)buta-1,3-dien-1-amine?
(1E)-2-methyl-1-(2,2,2-trifluoroethoxy)buta-1,3-dien-1-amine has a molecular weight of 181.16 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-methyl-1-(2,2,2-trifluoroethoxy)buta-1,3-dien-1-amine is sourced from PubChem (CID 138703095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).