5-methyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine

C9H16F3NO — CID 103148083

IUPAC5-methyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine
SMILESCC(C)=CC(N)CCOCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-7(2)5-8(13)3-4-14-6-9(10,11)12/h5,8H,3-4,6,13H2,1-2H3
InChIKeyWCHCIJCSHDTRRS-UHFFFAOYSA-N
MW211.23 g/mol
LogP2.25
Rot. Bonds5

About 5-methyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine

5-methyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine (PubChem CID 103148083) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is 5-methyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine.

Molecular Properties

Compound Name5-methyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine
PubChem CID103148083
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name5-methyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine
SMILESCC(C)=CC(N)CCOCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-7(2)5-8(13)3-4-14-6-9(10,11)12/h5,8H,3-4,6,13H2,1-2H3
InChIKeyWCHCIJCSHDTRRS-UHFFFAOYSA-N
XLogP2.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Ethenyl-6-(2,2,2-trifluoroethoxy)hex-3-en-2-amine
CID 91441153
(E)-4-methyl-1-(2,2,2-trifluoroethoxy)hex-3-ene-1,5-diamine
CID 146537669
2-Methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-amine
CID 103148016
N,5-dimethyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine
CID 103148352
N-ethyl-5-methyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine
CID 103148571
5-methyl-N-propyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine
CID 103148733
5-(2,2-Difluoroethoxy)-2-methylpent-1-en-3-amine
CID 103148886
1-(2,2-Difluoroethoxy)-5-methylhex-4-en-3-amine
CID 103148966
1-(2,2-difluoroethoxy)-N,5-dimethylhex-4-en-3-amine
CID 103149298
1-(2,2-difluoroethoxy)-N-ethyl-5-methylhex-4-en-3-amine
CID 103149634
1-(2,2-difluoroethoxy)-5-methyl-N-propylhex-4-en-3-amine
CID 103149926
[5-Methyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-yl]hydrazine
CID 103151640

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine?
The IUPAC name of 5-methyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine (CID 103148083) is 5-methyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine.
What is the SMILES notation for 5-methyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine?
The canonical SMILES for 5-methyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine is CC(C)=CC(N)CCOCC(F)(F)F.
What is the InChIKey of 5-methyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine?
The InChIKey is WCHCIJCSHDTRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c1-7(2)5-8(13)3-4-14-6-9(10,11)12/h5,8H,3-4,6,13H2,1-2H3.
What are the key properties of 5-methyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine?
5-methyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine has a molecular weight of 211.23 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2,2,2-trifluoroethoxy)hex-4-en-3-amine is sourced from PubChem (CID 103148083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).