benzyl 2-(trifluoromethyl)azepane-1-carboxylate

C15H18F3NO2 — CID 72545628

IUPACbenzyl 2-(trifluoromethyl)azepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCCC1C(F)(F)F
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)13-9-5-2-6-10-19(13)14(20)21-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2
InChIKeyKYFKBWIXDYSLDW-UHFFFAOYSA-N
MW301.31 g/mol
LogP4.13
Rot. Bonds2

About benzyl 2-(trifluoromethyl)azepane-1-carboxylate

benzyl 2-(trifluoromethyl)azepane-1-carboxylate (PubChem CID 72545628) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is benzyl 2-(trifluoromethyl)azepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(trifluoromethyl)azepane-1-carboxylate
PubChem CID72545628
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Namebenzyl 2-(trifluoromethyl)azepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCCC1C(F)(F)F
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)13-9-5-2-6-10-19(13)14(20)21-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2
InChIKeyKYFKBWIXDYSLDW-UHFFFAOYSA-N
XLogP4.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 2-(2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylate
CID 135014037
benzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 11438008
2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid
CID 155895049
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 (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 50899991
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
benzyl (2S)-2-[[(2S)-2-formylpyrrolidin-1-yl]-dimethoxymethyl]pyrrolidine-1-carboxylate
CID 130298502
benzyl (2S)-2-cyanopiperidine-1-carboxylate
CID 27281979
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
benzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate
CID 115006824

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(trifluoromethyl)azepane-1-carboxylate?
The IUPAC name of benzyl 2-(trifluoromethyl)azepane-1-carboxylate (CID 72545628) is benzyl 2-(trifluoromethyl)azepane-1-carboxylate.
What is the SMILES notation for benzyl 2-(trifluoromethyl)azepane-1-carboxylate?
The canonical SMILES for benzyl 2-(trifluoromethyl)azepane-1-carboxylate is O=C(OCc1ccccc1)N1CCCCCC1C(F)(F)F.
What is the InChIKey of benzyl 2-(trifluoromethyl)azepane-1-carboxylate?
The InChIKey is KYFKBWIXDYSLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c16-15(17,18)13-9-5-2-6-10-19(13)14(20)21-11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2.
What are the key properties of benzyl 2-(trifluoromethyl)azepane-1-carboxylate?
benzyl 2-(trifluoromethyl)azepane-1-carboxylate has a molecular weight of 301.31 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(trifluoromethyl)azepane-1-carboxylate is sourced from PubChem (CID 72545628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).