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

C16H30F3NO — CID 116771084

IUPAC1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)C1(OCC)CCCCCC1
InChIInChI=1S/C16H30F3NO/c1-3-13-20-14(9-12-16(17,18)19)15(21-4-2)10-7-5-6-8-11-15/h14,20H,3-13H2,1-2H3
InChIKeyDAHNVSHYIXYINS-UHFFFAOYSA-N
MW309.42 g/mol
LogP4.83
Rot. Bonds8

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

1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-propylbutan-1-amine (PubChem CID 116771084) has the molecular formula C16H30F3NO and a molecular weight of 309.42 g/mol. Its IUPAC name is 1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-propylbutan-1-amine
PubChem CID116771084
Molecular FormulaC16H30F3NO
Molecular Weight309.42 g/mol
Exact Mass309.23
IUPAC Name1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)C1(OCC)CCCCCC1
InChIInChI=1S/C16H30F3NO/c1-3-13-20-14(9-12-16(17,18)19)15(21-4-2)10-7-5-6-8-11-15/h14,20H,3-13H2,1-2H3
InChIKeyDAHNVSHYIXYINS-UHFFFAOYSA-N
XLogP4.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 54.83
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-propylbutan-1-amine?
The IUPAC name of 1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-propylbutan-1-amine (CID 116771084) is 1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-propylbutan-1-amine.
What is the SMILES notation for 1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The canonical SMILES for 1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-propylbutan-1-amine is CCCNC(CCC(F)(F)F)C1(OCC)CCCCCC1.
What is the InChIKey of 1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The InChIKey is DAHNVSHYIXYINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3NO/c1-3-13-20-14(9-12-16(17,18)19)15(21-4-2)10-7-5-6-8-11-15/h14,20H,3-13H2,1-2H3.
What are the key properties of 1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-propylbutan-1-amine?
1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-propylbutan-1-amine has a molecular weight of 309.42 g/mol, XLogP of 4.83, 8 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-propylbutan-1-amine is sourced from PubChem (CID 116771084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).