(3E)-4-(difluoromethyl)-N-(2-methoxyethyl)-N,5-dimethylhexa-1,3,5-trien-2-amine;ethane

C14H25F2NO — CID 143994576

IUPAC(3E)-4-(difluoromethyl)-N-(2-methoxyethyl)-N,5-dimethylhexa-1,3,5-trien-2-amine;ethane
SMILESC=C(C)/C(=C\C(=C)N(C)CCOC)C(F)F.CC
InChIInChI=1S/C12H19F2NO.C2H6/c1-9(2)11(12(13)14)8-10(3)15(4)6-7-16-5;1-2/h8,12H,1,3,6-7H2,2,4-5H3;1-2H3/b11-8+;
InChIKeyRATWNEBDRDNAFJ-YGCVIUNWSA-N
MW261.36 g/mol
LogP3.87
Rot. Bonds7

About (3E)-4-(difluoromethyl)-N-(2-methoxyethyl)-N,5-dimethylhexa-1,3,5-trien-2-amine;ethane

(3E)-4-(difluoromethyl)-N-(2-methoxyethyl)-N,5-dimethylhexa-1,3,5-trien-2-amine;ethane (PubChem CID 143994576) has the molecular formula C14H25F2NO and a molecular weight of 261.36 g/mol. Its IUPAC name is (3E)-4-(difluoromethyl)-N-(2-methoxyethyl)-N,5-dimethylhexa-1,3,5-trien-2-amine;ethane.

Molecular Properties

Compound Name(3E)-4-(difluoromethyl)-N-(2-methoxyethyl)-N,5-dimethylhexa-1,3,5-trien-2-amine;ethane
PubChem CID143994576
Molecular FormulaC14H25F2NO
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Name(3E)-4-(difluoromethyl)-N-(2-methoxyethyl)-N,5-dimethylhexa-1,3,5-trien-2-amine;ethane
SMILESC=C(C)/C(=C\C(=C)N(C)CCOC)C(F)F.CC
InChIInChI=1S/C12H19F2NO.C2H6/c1-9(2)11(12(13)14)8-10(3)15(4)6-7-16-5;1-2/h8,12H,1,3,6-7H2,2,4-5H3;1-2H3/b11-8+;
InChIKeyRATWNEBDRDNAFJ-YGCVIUNWSA-N
XLogP3.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-(difluoromethyl)-N-(2-methoxyethyl)-N,5-dimethylhexa-1,3,5-trien-2-amine;ethane?
The IUPAC name of (3E)-4-(difluoromethyl)-N-(2-methoxyethyl)-N,5-dimethylhexa-1,3,5-trien-2-amine;ethane (CID 143994576) is (3E)-4-(difluoromethyl)-N-(2-methoxyethyl)-N,5-dimethylhexa-1,3,5-trien-2-amine;ethane.
What is the SMILES notation for (3E)-4-(difluoromethyl)-N-(2-methoxyethyl)-N,5-dimethylhexa-1,3,5-trien-2-amine;ethane?
The canonical SMILES for (3E)-4-(difluoromethyl)-N-(2-methoxyethyl)-N,5-dimethylhexa-1,3,5-trien-2-amine;ethane is C=C(C)/C(=C\C(=C)N(C)CCOC)C(F)F.CC.
What is the InChIKey of (3E)-4-(difluoromethyl)-N-(2-methoxyethyl)-N,5-dimethylhexa-1,3,5-trien-2-amine;ethane?
The InChIKey is RATWNEBDRDNAFJ-YGCVIUNWSA-N. The full InChI is InChI=1S/C12H19F2NO.C2H6/c1-9(2)11(12(13)14)8-10(3)15(4)6-7-16-5;1-2/h8,12H,1,3,6-7H2,2,4-5H3;1-2H3/b11-8+;.
What are the key properties of (3E)-4-(difluoromethyl)-N-(2-methoxyethyl)-N,5-dimethylhexa-1,3,5-trien-2-amine;ethane?
(3E)-4-(difluoromethyl)-N-(2-methoxyethyl)-N,5-dimethylhexa-1,3,5-trien-2-amine;ethane has a molecular weight of 261.36 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(difluoromethyl)-N-(2-methoxyethyl)-N,5-dimethylhexa-1,3,5-trien-2-amine;ethane is sourced from PubChem (CID 143994576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).