benzyl N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]carbamate

C22H20F3NO3 — CID 20757706

IUPACbenzyl N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccc2ccccc2c1)[C@H](O)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C22H20F3NO3/c23-22(24,25)20(27)19(26-21(28)29-14-15-6-2-1-3-7-15)13-16-10-11-17-8-4-5-9-18(17)12-16/h1-12,19-20,27H,13-14H2,(H,26,28)/t19-,20-/m0/s1
InChIKeyBHVGWPVCQKTARR-PMACEKPBSA-N
MW403.40 g/mol
LogP4.60
Rot. Bonds6

About benzyl N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]carbamate

benzyl N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]carbamate (PubChem CID 20757706) has the molecular formula C22H20F3NO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]carbamate
PubChem CID20757706
Molecular FormulaC22H20F3NO3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Namebenzyl N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccc2ccccc2c1)[C@H](O)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C22H20F3NO3/c23-22(24,25)20(27)19(26-21(28)29-14-15-6-2-1-3-7-15)13-16-10-11-17-8-4-5-9-18(17)12-16/h1-12,19-20,27H,13-14H2,(H,26,28)/t19-,20-/m0/s1
InChIKeyBHVGWPVCQKTARR-PMACEKPBSA-N
XLogP4.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]carbamate (CID 20757706) is benzyl N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]carbamate is O=C(N[C@@H](Cc1ccc2ccccc2c1)[C@H](O)C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]carbamate?
The InChIKey is BHVGWPVCQKTARR-PMACEKPBSA-N. The full InChI is InChI=1S/C22H20F3NO3/c23-22(24,25)20(27)19(26-21(28)29-14-15-6-2-1-3-7-15)13-16-10-11-17-8-4-5-9-18(17)12-16/h1-12,19-20,27H,13-14H2,(H,26,28)/t19-,20-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]carbamate?
benzyl N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]carbamate has a molecular weight of 403.40 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-naphthalen-2-ylbutan-2-yl]carbamate is sourced from PubChem (CID 20757706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).