benzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate

C15H16F3NO2 — CID 11438008

IUPACbenzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC=CCC1C(F)(F)F
InChIInChI=1S/C15H16F3NO2/c16-15(17,18)13-9-5-2-6-10-19(13)14(20)21-11-12-7-3-1-4-8-12/h1-5,7-8,13H,6,9-11H2
InChIKeyMHPMFXVYUCNOMK-UHFFFAOYSA-N
MW299.29 g/mol
LogP3.91
Rot. Bonds2

About benzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate

benzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate (PubChem CID 11438008) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is benzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
PubChem CID11438008
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Namebenzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC=CCC1C(F)(F)F
InChIInChI=1S/C15H16F3NO2/c16-15(17,18)13-9-5-2-6-10-19(13)14(20)21-11-12-7-3-1-4-8-12/h1-5,7-8,13H,6,9-11H2
InChIKeyMHPMFXVYUCNOMK-UHFFFAOYSA-N
XLogP3.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
benzyl (3R)-10-oxo-3-(trifluoromethyl)-3,5,8,9-tetrahydro-2H-1,4-oxazecine-4-carboxylate
CID 135012695
2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid
CID 155895049
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
2-[(2S,3S)-1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-3-yl]acetic acid
CID 125458158
2-[(2R,3S)-1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-3-yl]acetic acid
CID 125458157
benzyl 4-acetamido-4-methyl-2-(trifluoromethyl)piperidine-1-carboxylate
CID 178143328
(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146013325
benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 70017837
benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 143937845
benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020
(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate?
The IUPAC name of benzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate (CID 11438008) is benzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for benzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate?
The canonical SMILES for benzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate is O=C(OCc1ccccc1)N1CCC=CCC1C(F)(F)F.
What is the InChIKey of benzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate?
The InChIKey is MHPMFXVYUCNOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2/c16-15(17,18)13-9-5-2-6-10-19(13)14(20)21-11-12-7-3-1-4-8-12/h1-5,7-8,13H,6,9-11H2.
What are the key properties of benzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate?
benzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate has a molecular weight of 299.29 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 11438008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).