trans-(1S,2S)-4-[4-(2-ethylmorpholin-4-yl)butan-2-yl]-2-fluorocyclohexan-1-amine

C16H31FN2O — CID 171831474

IUPACtrans-(1S,2S)-4-[4-(2-ethylmorpholin-4-yl)butan-2-yl]-2-fluorocyclohexan-1-amine
SMILESCCC1CN(CCC(C)C2CC[C@H](N)[C@@H](F)C2)CCO1
InChIInChI=1S/C16H31FN2O/c1-3-14-11-19(8-9-20-14)7-6-12(2)13-4-5-16(18)15(17)10-13/h12-16H,3-11,18H2,1-2H3/t12?,13?,14?,15-,16-/m0/s1
InChIKeyWTXBQBLAECEYQD-GOJJAZKQSA-N
MW286.44 g/mol
LogP2.59
Rot. Bonds5

About trans-(1S,2S)-4-[4-(2-ethylmorpholin-4-yl)butan-2-yl]-2-fluorocyclohexan-1-amine

trans-(1S,2S)-4-[4-(2-ethylmorpholin-4-yl)butan-2-yl]-2-fluorocyclohexan-1-amine (PubChem CID 171831474) has the molecular formula C16H31FN2O and a molecular weight of 286.44 g/mol. Its IUPAC name is trans-(1S,2S)-4-[4-(2-ethylmorpholin-4-yl)butan-2-yl]-2-fluorocyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2S)-4-[4-(2-ethylmorpholin-4-yl)butan-2-yl]-2-fluorocyclohexan-1-amine
PubChem CID171831474
Molecular FormulaC16H31FN2O
Molecular Weight286.44 g/mol
Exact Mass286.24
IUPAC Nametrans-(1S,2S)-4-[4-(2-ethylmorpholin-4-yl)butan-2-yl]-2-fluorocyclohexan-1-amine
SMILESCCC1CN(CCC(C)C2CC[C@H](N)[C@@H](F)C2)CCO1
InChIInChI=1S/C16H31FN2O/c1-3-14-11-19(8-9-20-14)7-6-12(2)13-4-5-16(18)15(17)10-13/h12-16H,3-11,18H2,1-2H3/t12?,13?,14?,15-,16-/m0/s1
InChIKeyWTXBQBLAECEYQD-GOJJAZKQSA-N
XLogP2.59
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-4-[4-(2-ethylmorpholin-4-yl)butan-2-yl]-2-fluorocyclohexan-1-amine?
The IUPAC name of trans-(1S,2S)-4-[4-(2-ethylmorpholin-4-yl)butan-2-yl]-2-fluorocyclohexan-1-amine (CID 171831474) is trans-(1S,2S)-4-[4-(2-ethylmorpholin-4-yl)butan-2-yl]-2-fluorocyclohexan-1-amine.
What is the SMILES notation for trans-(1S,2S)-4-[4-(2-ethylmorpholin-4-yl)butan-2-yl]-2-fluorocyclohexan-1-amine?
The canonical SMILES for trans-(1S,2S)-4-[4-(2-ethylmorpholin-4-yl)butan-2-yl]-2-fluorocyclohexan-1-amine is CCC1CN(CCC(C)C2CC[C@H](N)[C@@H](F)C2)CCO1.
What is the InChIKey of trans-(1S,2S)-4-[4-(2-ethylmorpholin-4-yl)butan-2-yl]-2-fluorocyclohexan-1-amine?
The InChIKey is WTXBQBLAECEYQD-GOJJAZKQSA-N. The full InChI is InChI=1S/C16H31FN2O/c1-3-14-11-19(8-9-20-14)7-6-12(2)13-4-5-16(18)15(17)10-13/h12-16H,3-11,18H2,1-2H3/t12?,13?,14?,15-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-4-[4-(2-ethylmorpholin-4-yl)butan-2-yl]-2-fluorocyclohexan-1-amine?
trans-(1S,2S)-4-[4-(2-ethylmorpholin-4-yl)butan-2-yl]-2-fluorocyclohexan-1-amine has a molecular weight of 286.44 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-4-[4-(2-ethylmorpholin-4-yl)butan-2-yl]-2-fluorocyclohexan-1-amine is sourced from PubChem (CID 171831474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).