benzyl-[(1R)-1-phenylethyl]azanium;(1S)-2,2-difluorocyclopropane-1-carboxylate

C19H21F2NO2 — CID 162429099

IUPACbenzyl-[(1R)-1-phenylethyl]azanium;(1S)-2,2-difluorocyclopropane-1-carboxylate
SMILESC[C@@H]([NH2+]Cc1ccccc1)c1ccccc1.O=C([O-])[C@@H]1CC1(F)F
InChIInChI=1S/C15H17N.C4H4F2O2/c1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14;5-4(6)1-2(4)3(7)8/h2-11,13,16H,12H2,1H3;2H,1H2,(H,7,8)/t13-;2-/m10/s1
InChIKeyLGXRAFNCRJIHBG-KQZRFNQSSA-N
MW333.38 g/mol
LogP1.90
Rot. Bonds5

About benzyl-[(1R)-1-phenylethyl]azanium;(1S)-2,2-difluorocyclopropane-1-carboxylate

benzyl-[(1R)-1-phenylethyl]azanium;(1S)-2,2-difluorocyclopropane-1-carboxylate (PubChem CID 162429099) has the molecular formula C19H21F2NO2 and a molecular weight of 333.38 g/mol. Its IUPAC name is benzyl-[(1R)-1-phenylethyl]azanium;(1S)-2,2-difluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Namebenzyl-[(1R)-1-phenylethyl]azanium;(1S)-2,2-difluorocyclopropane-1-carboxylate
PubChem CID162429099
Molecular FormulaC19H21F2NO2
Molecular Weight333.38 g/mol
Exact Mass333.15
IUPAC Namebenzyl-[(1R)-1-phenylethyl]azanium;(1S)-2,2-difluorocyclopropane-1-carboxylate
SMILESC[C@@H]([NH2+]Cc1ccccc1)c1ccccc1.O=C([O-])[C@@H]1CC1(F)F
InChIInChI=1S/C15H17N.C4H4F2O2/c1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14;5-4(6)1-2(4)3(7)8/h2-11,13,16H,12H2,1H3;2H,1H2,(H,7,8)/t13-;2-/m10/s1
InChIKeyLGXRAFNCRJIHBG-KQZRFNQSSA-N
XLogP1.90
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(1R)-1-phenylethyl]azanium;(1S)-2,2-difluorocyclopropane-1-carboxylate?
The IUPAC name of benzyl-[(1R)-1-phenylethyl]azanium;(1S)-2,2-difluorocyclopropane-1-carboxylate (CID 162429099) is benzyl-[(1R)-1-phenylethyl]azanium;(1S)-2,2-difluorocyclopropane-1-carboxylate.
What is the SMILES notation for benzyl-[(1R)-1-phenylethyl]azanium;(1S)-2,2-difluorocyclopropane-1-carboxylate?
The canonical SMILES for benzyl-[(1R)-1-phenylethyl]azanium;(1S)-2,2-difluorocyclopropane-1-carboxylate is C[C@@H]([NH2+]Cc1ccccc1)c1ccccc1.O=C([O-])[C@@H]1CC1(F)F.
What is the InChIKey of benzyl-[(1R)-1-phenylethyl]azanium;(1S)-2,2-difluorocyclopropane-1-carboxylate?
The InChIKey is LGXRAFNCRJIHBG-KQZRFNQSSA-N. The full InChI is InChI=1S/C15H17N.C4H4F2O2/c1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14;5-4(6)1-2(4)3(7)8/h2-11,13,16H,12H2,1H3;2H,1H2,(H,7,8)/t13-;2-/m10/s1.
What are the key properties of benzyl-[(1R)-1-phenylethyl]azanium;(1S)-2,2-difluorocyclopropane-1-carboxylate?
benzyl-[(1R)-1-phenylethyl]azanium;(1S)-2,2-difluorocyclopropane-1-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(1R)-1-phenylethyl]azanium;(1S)-2,2-difluorocyclopropane-1-carboxylate is sourced from PubChem (CID 162429099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).