N-[2-[(3Z,5Z)-3,4-difluoro-5-methylhepta-3,5-dien-2-yl]oxyethyl]-2-ethoxy-N-ethylethanamine

C16H29F2NO2 — CID 155442353

IUPACN-[2-[(3Z,5Z)-3,4-difluoro-5-methylhepta-3,5-dien-2-yl]oxyethyl]-2-ethoxy-N-ethylethanamine
SMILESC/C=C(C)\C(F)=C(\F)C(C)OCCN(CC)CCOCC
InChIInChI=1S/C16H29F2NO2/c1-6-13(4)15(17)16(18)14(5)21-12-10-19(7-2)9-11-20-8-3/h6,14H,7-12H2,1-5H3/b13-6-,16-15-
InChIKeyKYPGTTPHQDRKMQ-XTTIQGLUSA-N
MW305.41 g/mol
LogP3.87
Rot. Bonds11

About N-[2-[(3Z,5Z)-3,4-difluoro-5-methylhepta-3,5-dien-2-yl]oxyethyl]-2-ethoxy-N-ethylethanamine

N-[2-[(3Z,5Z)-3,4-difluoro-5-methylhepta-3,5-dien-2-yl]oxyethyl]-2-ethoxy-N-ethylethanamine (PubChem CID 155442353) has the molecular formula C16H29F2NO2 and a molecular weight of 305.41 g/mol. Its IUPAC name is N-[2-[(3Z,5Z)-3,4-difluoro-5-methylhepta-3,5-dien-2-yl]oxyethyl]-2-ethoxy-N-ethylethanamine.

Molecular Properties

Compound NameN-[2-[(3Z,5Z)-3,4-difluoro-5-methylhepta-3,5-dien-2-yl]oxyethyl]-2-ethoxy-N-ethylethanamine
PubChem CID155442353
Molecular FormulaC16H29F2NO2
Molecular Weight305.41 g/mol
Exact Mass305.22
IUPAC NameN-[2-[(3Z,5Z)-3,4-difluoro-5-methylhepta-3,5-dien-2-yl]oxyethyl]-2-ethoxy-N-ethylethanamine
SMILESC/C=C(C)\C(F)=C(\F)C(C)OCCN(CC)CCOCC
InChIInChI=1S/C16H29F2NO2/c1-6-13(4)15(17)16(18)14(5)21-12-10-19(7-2)9-11-20-8-3/h6,14H,7-12H2,1-5H3/b13-6-,16-15-
InChIKeyKYPGTTPHQDRKMQ-XTTIQGLUSA-N
XLogP3.87
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3Z,5Z)-3,4-difluoro-5-methylhepta-3,5-dien-2-yl]oxyethyl]-2-ethoxy-N-ethylethanamine?
The IUPAC name of N-[2-[(3Z,5Z)-3,4-difluoro-5-methylhepta-3,5-dien-2-yl]oxyethyl]-2-ethoxy-N-ethylethanamine (CID 155442353) is N-[2-[(3Z,5Z)-3,4-difluoro-5-methylhepta-3,5-dien-2-yl]oxyethyl]-2-ethoxy-N-ethylethanamine.
What is the SMILES notation for N-[2-[(3Z,5Z)-3,4-difluoro-5-methylhepta-3,5-dien-2-yl]oxyethyl]-2-ethoxy-N-ethylethanamine?
The canonical SMILES for N-[2-[(3Z,5Z)-3,4-difluoro-5-methylhepta-3,5-dien-2-yl]oxyethyl]-2-ethoxy-N-ethylethanamine is C/C=C(C)\C(F)=C(\F)C(C)OCCN(CC)CCOCC.
What is the InChIKey of N-[2-[(3Z,5Z)-3,4-difluoro-5-methylhepta-3,5-dien-2-yl]oxyethyl]-2-ethoxy-N-ethylethanamine?
The InChIKey is KYPGTTPHQDRKMQ-XTTIQGLUSA-N. The full InChI is InChI=1S/C16H29F2NO2/c1-6-13(4)15(17)16(18)14(5)21-12-10-19(7-2)9-11-20-8-3/h6,14H,7-12H2,1-5H3/b13-6-,16-15-.
What are the key properties of N-[2-[(3Z,5Z)-3,4-difluoro-5-methylhepta-3,5-dien-2-yl]oxyethyl]-2-ethoxy-N-ethylethanamine?
N-[2-[(3Z,5Z)-3,4-difluoro-5-methylhepta-3,5-dien-2-yl]oxyethyl]-2-ethoxy-N-ethylethanamine has a molecular weight of 305.41 g/mol, XLogP of 3.87, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3Z,5Z)-3,4-difluoro-5-methylhepta-3,5-dien-2-yl]oxyethyl]-2-ethoxy-N-ethylethanamine is sourced from PubChem (CID 155442353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).