N-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]ethanamine;3-[4-(trifluoromethyl)cyclohexyl]morpholine

C21H35F7N2O — CID 164954426

IUPACN-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]ethanamine;3-[4-(trifluoromethyl)cyclohexyl]morpholine
SMILESCCNCC1(F)CCC(C(F)(F)F)CC1.FC(F)(F)C1CCC(C2COCCN2)CC1
InChIInChI=1S/C11H18F3NO.C10H17F4N/c12-11(13,14)9-3-1-8(2-4-9)10-7-16-6-5-15-10;1-2-15-7-9(11)5-3-8(4-6-9)10(12,13)14/h8-10,15H,1-7H2;8,15H,2-7H2,1H3
InChIKeyAZBIXFHMVCRGTC-UHFFFAOYSA-N
MW464.51 g/mol
LogP5.40
Rot. Bonds4

About N-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]ethanamine;3-[4-(trifluoromethyl)cyclohexyl]morpholine

N-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]ethanamine;3-[4-(trifluoromethyl)cyclohexyl]morpholine (PubChem CID 164954426) has the molecular formula C21H35F7N2O and a molecular weight of 464.51 g/mol. Its IUPAC name is N-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]ethanamine;3-[4-(trifluoromethyl)cyclohexyl]morpholine.

Molecular Properties

Compound NameN-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]ethanamine;3-[4-(trifluoromethyl)cyclohexyl]morpholine
PubChem CID164954426
Molecular FormulaC21H35F7N2O
Molecular Weight464.51 g/mol
Exact Mass464.26
IUPAC NameN-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]ethanamine;3-[4-(trifluoromethyl)cyclohexyl]morpholine
SMILESCCNCC1(F)CCC(C(F)(F)F)CC1.FC(F)(F)C1CCC(C2COCCN2)CC1
InChIInChI=1S/C11H18F3NO.C10H17F4N/c12-11(13,14)9-3-1-8(2-4-9)10-7-16-6-5-15-10;1-2-15-7-9(11)5-3-8(4-6-9)10(12,13)14/h8-10,15H,1-7H2;8,15H,2-7H2,1H3
InChIKeyAZBIXFHMVCRGTC-UHFFFAOYSA-N
XLogP5.40
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]ethanamine;3-[4-(trifluoromethyl)cyclohexyl]morpholine?
The IUPAC name of N-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]ethanamine;3-[4-(trifluoromethyl)cyclohexyl]morpholine (CID 164954426) is N-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]ethanamine;3-[4-(trifluoromethyl)cyclohexyl]morpholine.
What is the SMILES notation for N-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]ethanamine;3-[4-(trifluoromethyl)cyclohexyl]morpholine?
The canonical SMILES for N-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]ethanamine;3-[4-(trifluoromethyl)cyclohexyl]morpholine is CCNCC1(F)CCC(C(F)(F)F)CC1.FC(F)(F)C1CCC(C2COCCN2)CC1.
What is the InChIKey of N-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]ethanamine;3-[4-(trifluoromethyl)cyclohexyl]morpholine?
The InChIKey is AZBIXFHMVCRGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO.C10H17F4N/c12-11(13,14)9-3-1-8(2-4-9)10-7-16-6-5-15-10;1-2-15-7-9(11)5-3-8(4-6-9)10(12,13)14/h8-10,15H,1-7H2;8,15H,2-7H2,1H3.
What are the key properties of N-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]ethanamine;3-[4-(trifluoromethyl)cyclohexyl]morpholine?
N-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]ethanamine;3-[4-(trifluoromethyl)cyclohexyl]morpholine has a molecular weight of 464.51 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-fluoro-4-(trifluoromethyl)cyclohexyl]methyl]ethanamine;3-[4-(trifluoromethyl)cyclohexyl]morpholine is sourced from PubChem (CID 164954426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).