(3E,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-trien-2-amine

C9H12F3NO — CID 90059042

IUPAC(3E,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-trien-2-amine
SMILESC=C(N)/C(C)=C/C=C(\C)OC(F)(F)F
InChIInChI=1S/C9H12F3NO/c1-6(8(3)13)4-5-7(2)14-9(10,11)12/h4-5H,3,13H2,1-2H3/b6-4+,7-5+
InChIKeyBDIDQYNDMQNXRF-YDFGWWAZSA-N
MW207.19 g/mol
LogP2.85
Rot. Bonds3

About (3E,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-trien-2-amine

(3E,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-trien-2-amine (PubChem CID 90059042) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is (3E,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-trien-2-amine
PubChem CID90059042
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC Name(3E,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-trien-2-amine
SMILESC=C(N)/C(C)=C/C=C(\C)OC(F)(F)F
InChIInChI=1S/C9H12F3NO/c1-6(8(3)13)4-5-7(2)14-9(10,11)12/h4-5H,3,13H2,1-2H3/b6-4+,7-5+
InChIKeyBDIDQYNDMQNXRF-YDFGWWAZSA-N
XLogP2.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 52.85
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 (3E,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-trien-2-amine?
The IUPAC name of (3E,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-trien-2-amine (CID 90059042) is (3E,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-trien-2-amine.
What is the SMILES notation for (3E,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-trien-2-amine?
The canonical SMILES for (3E,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-trien-2-amine is C=C(N)/C(C)=C/C=C(\C)OC(F)(F)F.
What is the InChIKey of (3E,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-trien-2-amine?
The InChIKey is BDIDQYNDMQNXRF-YDFGWWAZSA-N. The full InChI is InChI=1S/C9H12F3NO/c1-6(8(3)13)4-5-7(2)14-9(10,11)12/h4-5H,3,13H2,1-2H3/b6-4+,7-5+.
What are the key properties of (3E,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-trien-2-amine?
(3E,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-trien-2-amine has a molecular weight of 207.19 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-trien-2-amine is sourced from PubChem (CID 90059042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).