benzyl N-(3,3,3-trifluoro-1-naphthalen-2-ylpropyl)carbamate

C21H18F3NO2 — CID 164684501

IUPACbenzyl N-(3,3,3-trifluoro-1-naphthalen-2-ylpropyl)carbamate
SMILESO=C(NC(CC(F)(F)F)c1ccc2ccccc2c1)OCc1ccccc1
InChIInChI=1S/C21H18F3NO2/c22-21(23,24)13-19(18-11-10-16-8-4-5-9-17(16)12-18)25-20(26)27-14-15-6-2-1-3-7-15/h1-12,19H,13-14H2,(H,25,26)
InChIKeyIRAKELRKZQAQGQ-UHFFFAOYSA-N
MW373.37 g/mol
LogP5.76
Rot. Bonds5

About benzyl N-(3,3,3-trifluoro-1-naphthalen-2-ylpropyl)carbamate

benzyl N-(3,3,3-trifluoro-1-naphthalen-2-ylpropyl)carbamate (PubChem CID 164684501) has the molecular formula C21H18F3NO2 and a molecular weight of 373.37 g/mol. Its IUPAC name is benzyl N-(3,3,3-trifluoro-1-naphthalen-2-ylpropyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3,3,3-trifluoro-1-naphthalen-2-ylpropyl)carbamate
PubChem CID164684501
Molecular FormulaC21H18F3NO2
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Namebenzyl N-(3,3,3-trifluoro-1-naphthalen-2-ylpropyl)carbamate
SMILESO=C(NC(CC(F)(F)F)c1ccc2ccccc2c1)OCc1ccccc1
InChIInChI=1S/C21H18F3NO2/c22-21(23,24)13-19(18-11-10-16-8-4-5-9-17(16)12-18)25-20(26)27-14-15-6-2-1-3-7-15/h1-12,19H,13-14H2,(H,25,26)
InChIKeyIRAKELRKZQAQGQ-UHFFFAOYSA-N
XLogP5.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.37
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

naphthalen-1-ylmethyl N-cyclohexylcarbamate
CID 22978777
(4-phenylphenyl)methyl N-cyclohexylcarbamate
CID 22978794
9-anthrylmethyl N-cyclohexylcarbamate
CID 22978795
benzyl N-[(1S)-1-phenylbut-3-en-1-yl]carbamate
CID 95241701
alpha-Oxycarbanilinophosphonate, 4l
CID 101962164
Cinacalcet carbamate
CID 15949807
1-[3-(trifluoromethyl)phenyl]prop-2-enyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 134843457
benzyl N-[[(1R,2R)-1,2-dipropylcyclopropyl]-(4-phenylphenyl)methyl]carbamate
CID 5771798
Carbamic acid, (3,3-difluoro-1-(1-naphthalenylmethyl)-2,4-dioxo-4-((phenylmethyl)amino)butyl)-, phenylmethyl ester
CID 454612
[(1R)-2,2,2-trifluoro-1-[10-[(1R)-2,2,2-trifluoro-1-[[(1S)-1-phenylethyl]carbamoyloxy]ethyl]anthracen-9-yl]ethyl] N-[(1S)-1-phenylethyl]carbamate
CID 11125233
benzyl N-[(1R)-1-(4-fluorophenyl)ethyl]carbamate
CID 101836032
[(1R)-2,2,2-trifluoro-1-naphthalen-1-ylethyl] N-[(1R)-1-phenylethyl]carbamate
CID 134880379

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3,3,3-trifluoro-1-naphthalen-2-ylpropyl)carbamate?
The IUPAC name of benzyl N-(3,3,3-trifluoro-1-naphthalen-2-ylpropyl)carbamate (CID 164684501) is benzyl N-(3,3,3-trifluoro-1-naphthalen-2-ylpropyl)carbamate.
What is the SMILES notation for benzyl N-(3,3,3-trifluoro-1-naphthalen-2-ylpropyl)carbamate?
The canonical SMILES for benzyl N-(3,3,3-trifluoro-1-naphthalen-2-ylpropyl)carbamate is O=C(NC(CC(F)(F)F)c1ccc2ccccc2c1)OCc1ccccc1.
What is the InChIKey of benzyl N-(3,3,3-trifluoro-1-naphthalen-2-ylpropyl)carbamate?
The InChIKey is IRAKELRKZQAQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2/c22-21(23,24)13-19(18-11-10-16-8-4-5-9-17(16)12-18)25-20(26)27-14-15-6-2-1-3-7-15/h1-12,19H,13-14H2,(H,25,26).
What are the key properties of benzyl N-(3,3,3-trifluoro-1-naphthalen-2-ylpropyl)carbamate?
benzyl N-(3,3,3-trifluoro-1-naphthalen-2-ylpropyl)carbamate has a molecular weight of 373.37 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3,3,3-trifluoro-1-naphthalen-2-ylpropyl)carbamate is sourced from PubChem (CID 164684501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).