1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-methylbutan-1-amine

C14H26F3NO — CID 116770835

IUPAC1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-methylbutan-1-amine
SMILESCCOC1(C(CCC(F)(F)F)NC)CCCCCC1
InChIInChI=1S/C14H26F3NO/c1-3-19-13(9-6-4-5-7-10-13)12(18-2)8-11-14(15,16)17/h12,18H,3-11H2,1-2H3
InChIKeyYYERWGKOOQTYAT-UHFFFAOYSA-N
MW281.36 g/mol
LogP4.05
Rot. Bonds6

About 1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-methylbutan-1-amine

1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-methylbutan-1-amine (PubChem CID 116770835) has the molecular formula C14H26F3NO and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-methylbutan-1-amine
PubChem CID116770835
Molecular FormulaC14H26F3NO
Molecular Weight281.36 g/mol
Exact Mass281.20
IUPAC Name1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-methylbutan-1-amine
SMILESCCOC1(C(CCC(F)(F)F)NC)CCCCCC1
InChIInChI=1S/C14H26F3NO/c1-3-19-13(9-6-4-5-7-10-13)12(18-2)8-11-14(15,16)17/h12,18H,3-11H2,1-2H3
InChIKeyYYERWGKOOQTYAT-UHFFFAOYSA-N
XLogP4.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-methylbutan-1-amine?
The IUPAC name of 1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-methylbutan-1-amine (CID 116770835) is 1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-methylbutan-1-amine.
What is the SMILES notation for 1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-methylbutan-1-amine?
The canonical SMILES for 1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-methylbutan-1-amine is CCOC1(C(CCC(F)(F)F)NC)CCCCCC1.
What is the InChIKey of 1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-methylbutan-1-amine?
The InChIKey is YYERWGKOOQTYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3NO/c1-3-19-13(9-6-4-5-7-10-13)12(18-2)8-11-14(15,16)17/h12,18H,3-11H2,1-2H3.
What are the key properties of 1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-methylbutan-1-amine?
1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-methylbutan-1-amine has a molecular weight of 281.36 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-methylbutan-1-amine is sourced from PubChem (CID 116770835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).