1-(1-ethoxy-3-methylcyclohexyl)-4,4,4-trifluoro-N-propylbutan-1-amine

C16H30F3NO — CID 116768498

IUPAC1-(1-ethoxy-3-methylcyclohexyl)-4,4,4-trifluoro-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)C1(OCC)CCCC(C)C1
InChIInChI=1S/C16H30F3NO/c1-4-11-20-14(8-10-16(17,18)19)15(21-5-2)9-6-7-13(3)12-15/h13-14,20H,4-12H2,1-3H3
InChIKeyHANZGTRPHUYFTL-UHFFFAOYSA-N
MW309.42 g/mol
LogP4.68
Rot. Bonds8

About 1-(1-ethoxy-3-methylcyclohexyl)-4,4,4-trifluoro-N-propylbutan-1-amine

1-(1-ethoxy-3-methylcyclohexyl)-4,4,4-trifluoro-N-propylbutan-1-amine (PubChem CID 116768498) has the molecular formula C16H30F3NO and a molecular weight of 309.42 g/mol. Its IUPAC name is 1-(1-ethoxy-3-methylcyclohexyl)-4,4,4-trifluoro-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(1-ethoxy-3-methylcyclohexyl)-4,4,4-trifluoro-N-propylbutan-1-amine
PubChem CID116768498
Molecular FormulaC16H30F3NO
Molecular Weight309.42 g/mol
Exact Mass309.23
IUPAC Name1-(1-ethoxy-3-methylcyclohexyl)-4,4,4-trifluoro-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)C1(OCC)CCCC(C)C1
InChIInChI=1S/C16H30F3NO/c1-4-11-20-14(8-10-16(17,18)19)15(21-5-2)9-6-7-13(3)12-15/h13-14,20H,4-12H2,1-3H3
InChIKeyHANZGTRPHUYFTL-UHFFFAOYSA-N
XLogP4.68
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 ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxy-3-methylcyclohexyl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The IUPAC name of 1-(1-ethoxy-3-methylcyclohexyl)-4,4,4-trifluoro-N-propylbutan-1-amine (CID 116768498) is 1-(1-ethoxy-3-methylcyclohexyl)-4,4,4-trifluoro-N-propylbutan-1-amine.
What is the SMILES notation for 1-(1-ethoxy-3-methylcyclohexyl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The canonical SMILES for 1-(1-ethoxy-3-methylcyclohexyl)-4,4,4-trifluoro-N-propylbutan-1-amine is CCCNC(CCC(F)(F)F)C1(OCC)CCCC(C)C1.
What is the InChIKey of 1-(1-ethoxy-3-methylcyclohexyl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The InChIKey is HANZGTRPHUYFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3NO/c1-4-11-20-14(8-10-16(17,18)19)15(21-5-2)9-6-7-13(3)12-15/h13-14,20H,4-12H2,1-3H3.
What are the key properties of 1-(1-ethoxy-3-methylcyclohexyl)-4,4,4-trifluoro-N-propylbutan-1-amine?
1-(1-ethoxy-3-methylcyclohexyl)-4,4,4-trifluoro-N-propylbutan-1-amine has a molecular weight of 309.42 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxy-3-methylcyclohexyl)-4,4,4-trifluoro-N-propylbutan-1-amine is sourced from PubChem (CID 116768498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).