N-ethyl-4-methoxy-4-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-amine

C16H30F3NO — CID 103031840

IUPACN-ethyl-4-methoxy-4-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-amine
SMILESCCNC(CCC(C)(C)OC)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C16H30F3NO/c1-5-20-14(9-10-15(2,3)21-4)12-7-6-8-13(11-12)16(17,18)19/h12-14,20H,5-11H2,1-4H3
InChIKeyQSQMIQYVJOEGQS-UHFFFAOYSA-N
MW309.42 g/mol
LogP4.54
Rot. Bonds7

About N-ethyl-4-methoxy-4-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-amine

N-ethyl-4-methoxy-4-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-amine (PubChem CID 103031840) has the molecular formula C16H30F3NO and a molecular weight of 309.42 g/mol. Its IUPAC name is N-ethyl-4-methoxy-4-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-methoxy-4-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-amine
PubChem CID103031840
Molecular FormulaC16H30F3NO
Molecular Weight309.42 g/mol
Exact Mass309.23
IUPAC NameN-ethyl-4-methoxy-4-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-amine
SMILESCCNC(CCC(C)(C)OC)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C16H30F3NO/c1-5-20-14(9-10-15(2,3)21-4)12-7-6-8-13(11-12)16(17,18)19/h12-14,20H,5-11H2,1-4H3
InChIKeyQSQMIQYVJOEGQS-UHFFFAOYSA-N
XLogP4.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methoxy-4-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-amine?
The IUPAC name of N-ethyl-4-methoxy-4-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-amine (CID 103031840) is N-ethyl-4-methoxy-4-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-amine.
What is the SMILES notation for N-ethyl-4-methoxy-4-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-amine?
The canonical SMILES for N-ethyl-4-methoxy-4-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-amine is CCNC(CCC(C)(C)OC)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-ethyl-4-methoxy-4-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-amine?
The InChIKey is QSQMIQYVJOEGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3NO/c1-5-20-14(9-10-15(2,3)21-4)12-7-6-8-13(11-12)16(17,18)19/h12-14,20H,5-11H2,1-4H3.
What are the key properties of N-ethyl-4-methoxy-4-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-amine?
N-ethyl-4-methoxy-4-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-amine has a molecular weight of 309.42 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methoxy-4-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-amine is sourced from PubChem (CID 103031840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).