[4-[2-fluoro-4-(trifluoromethyl)phenoxy]cyclohexyl] 3-amino-3-(hydroxymethyl)azetidine-1-carboxylate

C18H22F4N2O4 — CID 162617222

IUPAC[4-[2-fluoro-4-(trifluoromethyl)phenoxy]cyclohexyl] 3-amino-3-(hydroxymethyl)azetidine-1-carboxylate
SMILESNC1(CO)CN(C(=O)OC2CCC(Oc3ccc(C(F)(F)F)cc3F)CC2)C1
InChIInChI=1S/C18H22F4N2O4/c19-14-7-11(18(20,21)22)1-6-15(14)27-12-2-4-13(5-3-12)28-16(26)24-8-17(23,9-24)10-25/h1,6-7,12-13,25H,2-5,8-10,23H2
InChIKeyVDICFYLYGIXIHO-UHFFFAOYSA-N
MW406.38 g/mol
LogP2.68
Rot. Bonds4

About [4-[2-fluoro-4-(trifluoromethyl)phenoxy]cyclohexyl] 3-amino-3-(hydroxymethyl)azetidine-1-carboxylate

[4-[2-fluoro-4-(trifluoromethyl)phenoxy]cyclohexyl] 3-amino-3-(hydroxymethyl)azetidine-1-carboxylate (PubChem CID 162617222) has the molecular formula C18H22F4N2O4 and a molecular weight of 406.38 g/mol. Its IUPAC name is [4-[2-fluoro-4-(trifluoromethyl)phenoxy]cyclohexyl] 3-amino-3-(hydroxymethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Name[4-[2-fluoro-4-(trifluoromethyl)phenoxy]cyclohexyl] 3-amino-3-(hydroxymethyl)azetidine-1-carboxylate
PubChem CID162617222
Molecular FormulaC18H22F4N2O4
Molecular Weight406.38 g/mol
Exact Mass406.15
IUPAC Name[4-[2-fluoro-4-(trifluoromethyl)phenoxy]cyclohexyl] 3-amino-3-(hydroxymethyl)azetidine-1-carboxylate
SMILESNC1(CO)CN(C(=O)OC2CCC(Oc3ccc(C(F)(F)F)cc3F)CC2)C1
InChIInChI=1S/C18H22F4N2O4/c19-14-7-11(18(20,21)22)1-6-15(14)27-12-2-4-13(5-3-12)28-16(26)24-8-17(23,9-24)10-25/h1,6-7,12-13,25H,2-5,8-10,23H2
InChIKeyVDICFYLYGIXIHO-UHFFFAOYSA-N
XLogP2.68
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-4-(trifluoromethyl)phenoxy]cyclohexyl] 3-amino-3-(hydroxymethyl)azetidine-1-carboxylate?
The IUPAC name of [4-[2-fluoro-4-(trifluoromethyl)phenoxy]cyclohexyl] 3-amino-3-(hydroxymethyl)azetidine-1-carboxylate (CID 162617222) is [4-[2-fluoro-4-(trifluoromethyl)phenoxy]cyclohexyl] 3-amino-3-(hydroxymethyl)azetidine-1-carboxylate.
What is the SMILES notation for [4-[2-fluoro-4-(trifluoromethyl)phenoxy]cyclohexyl] 3-amino-3-(hydroxymethyl)azetidine-1-carboxylate?
The canonical SMILES for [4-[2-fluoro-4-(trifluoromethyl)phenoxy]cyclohexyl] 3-amino-3-(hydroxymethyl)azetidine-1-carboxylate is NC1(CO)CN(C(=O)OC2CCC(Oc3ccc(C(F)(F)F)cc3F)CC2)C1.
What is the InChIKey of [4-[2-fluoro-4-(trifluoromethyl)phenoxy]cyclohexyl] 3-amino-3-(hydroxymethyl)azetidine-1-carboxylate?
The InChIKey is VDICFYLYGIXIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F4N2O4/c19-14-7-11(18(20,21)22)1-6-15(14)27-12-2-4-13(5-3-12)28-16(26)24-8-17(23,9-24)10-25/h1,6-7,12-13,25H,2-5,8-10,23H2.
What are the key properties of [4-[2-fluoro-4-(trifluoromethyl)phenoxy]cyclohexyl] 3-amino-3-(hydroxymethyl)azetidine-1-carboxylate?
[4-[2-fluoro-4-(trifluoromethyl)phenoxy]cyclohexyl] 3-amino-3-(hydroxymethyl)azetidine-1-carboxylate has a molecular weight of 406.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-4-(trifluoromethyl)phenoxy]cyclohexyl] 3-amino-3-(hydroxymethyl)azetidine-1-carboxylate is sourced from PubChem (CID 162617222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).