benzyl N-[2-[[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]ethyl]carbamate

C21H23F3N2O3 — CID 71237545

IUPACbenzyl N-[2-[[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]ethyl]carbamate
SMILESO=C(NCCNC1CCCOc2cc(C(F)(F)F)ccc21)OCc1ccccc1
InChIInChI=1S/C21H23F3N2O3/c22-21(23,24)16-8-9-17-18(7-4-12-28-19(17)13-16)25-10-11-26-20(27)29-14-15-5-2-1-3-6-15/h1-3,5-6,8-9,13,18,25H,4,7,10-12,14H2,(H,26,27)
InChIKeyXKYWAOOCPQYIMI-UHFFFAOYSA-N
MW408.42 g/mol
LogP4.44
Rot. Bonds6

About benzyl N-[2-[[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]ethyl]carbamate

benzyl N-[2-[[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]ethyl]carbamate (PubChem CID 71237545) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is benzyl N-[2-[[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]ethyl]carbamate
PubChem CID71237545
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Namebenzyl N-[2-[[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]ethyl]carbamate
SMILESO=C(NCCNC1CCCOc2cc(C(F)(F)F)ccc21)OCc1ccccc1
InChIInChI=1S/C21H23F3N2O3/c22-21(23,24)16-8-9-17-18(7-4-12-28-19(17)13-16)25-10-11-26-20(27)29-14-15-5-2-1-3-6-15/h1-3,5-6,8-9,13,18,25H,4,7,10-12,14H2,(H,26,27)
InChIKeyXKYWAOOCPQYIMI-UHFFFAOYSA-N
XLogP4.44
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]ethyl]carbamate (CID 71237545) is benzyl N-[2-[[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]ethyl]carbamate is O=C(NCCNC1CCCOc2cc(C(F)(F)F)ccc21)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]ethyl]carbamate?
The InChIKey is XKYWAOOCPQYIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c22-21(23,24)16-8-9-17-18(7-4-12-28-19(17)13-16)25-10-11-26-20(27)29-14-15-5-2-1-3-6-15/h1-3,5-6,8-9,13,18,25H,4,7,10-12,14H2,(H,26,27).
What are the key properties of benzyl N-[2-[[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]ethyl]carbamate?
benzyl N-[2-[[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]ethyl]carbamate has a molecular weight of 408.42 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]ethyl]carbamate is sourced from PubChem (CID 71237545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).