benzyl N-[(2R)-4,4,4-trifluoro-1-phenylbutan-2-yl]carbamate

C18H18F3NO2 — CID 138979468

IUPACbenzyl N-[(2R)-4,4,4-trifluoro-1-phenylbutan-2-yl]carbamate
SMILESO=C(N[C@H](Cc1ccccc1)CC(F)(F)F)OCc1ccccc1
InChIInChI=1S/C18H18F3NO2/c19-18(20,21)12-16(11-14-7-3-1-4-8-14)22-17(23)24-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,22,23)/t16-/m1/s1
InChIKeyPSHCHNLOPMJWME-MRXNPFEDSA-N
MW337.34 g/mol
LogP4.48
Rot. Bonds6

About benzyl N-[(2R)-4,4,4-trifluoro-1-phenylbutan-2-yl]carbamate

benzyl N-[(2R)-4,4,4-trifluoro-1-phenylbutan-2-yl]carbamate (PubChem CID 138979468) has the molecular formula C18H18F3NO2 and a molecular weight of 337.34 g/mol. Its IUPAC name is benzyl N-[(2R)-4,4,4-trifluoro-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-4,4,4-trifluoro-1-phenylbutan-2-yl]carbamate
PubChem CID138979468
Molecular FormulaC18H18F3NO2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Namebenzyl N-[(2R)-4,4,4-trifluoro-1-phenylbutan-2-yl]carbamate
SMILESO=C(N[C@H](Cc1ccccc1)CC(F)(F)F)OCc1ccccc1
InChIInChI=1S/C18H18F3NO2/c19-18(20,21)12-16(11-14-7-3-1-4-8-14)22-17(23)24-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,22,23)/t16-/m1/s1
InChIKeyPSHCHNLOPMJWME-MRXNPFEDSA-N
XLogP4.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-4,4,4-trifluoro-1-phenylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-4,4,4-trifluoro-1-phenylbutan-2-yl]carbamate (CID 138979468) is benzyl N-[(2R)-4,4,4-trifluoro-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-4,4,4-trifluoro-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-4,4,4-trifluoro-1-phenylbutan-2-yl]carbamate is O=C(N[C@H](Cc1ccccc1)CC(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-4,4,4-trifluoro-1-phenylbutan-2-yl]carbamate?
The InChIKey is PSHCHNLOPMJWME-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18F3NO2/c19-18(20,21)12-16(11-14-7-3-1-4-8-14)22-17(23)24-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,22,23)/t16-/m1/s1.
What are the key properties of benzyl N-[(2R)-4,4,4-trifluoro-1-phenylbutan-2-yl]carbamate?
benzyl N-[(2R)-4,4,4-trifluoro-1-phenylbutan-2-yl]carbamate has a molecular weight of 337.34 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-4,4,4-trifluoro-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 138979468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).