benzyl N-[(R)-cyano-[4-(trifluoromethyl)phenyl]methyl]carbamate

C17H13F3N2O2 — CID 135070444

IUPACbenzyl N-[(R)-cyano-[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESN#C[C@H](NC(=O)OCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O2/c18-17(19,20)14-8-6-13(7-9-14)15(10-21)22-16(23)24-11-12-4-2-1-3-5-12/h1-9,15H,11H2,(H,22,23)/t15-/m0/s1
InChIKeyFTRIRULDJJCGEI-HNNXBMFYSA-N
MW334.30 g/mol
LogP4.20
Rot. Bonds4

About benzyl N-[(R)-cyano-[4-(trifluoromethyl)phenyl]methyl]carbamate

benzyl N-[(R)-cyano-[4-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 135070444) has the molecular formula C17H13F3N2O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is benzyl N-[(R)-cyano-[4-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(R)-cyano-[4-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID135070444
Molecular FormulaC17H13F3N2O2
Molecular Weight334.30 g/mol
Exact Mass334.09
IUPAC Namebenzyl N-[(R)-cyano-[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESN#C[C@H](NC(=O)OCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O2/c18-17(19,20)14-8-6-13(7-9-14)15(10-21)22-16(23)24-11-12-4-2-1-3-5-12/h1-9,15H,11H2,(H,22,23)/t15-/m0/s1
InChIKeyFTRIRULDJJCGEI-HNNXBMFYSA-N
XLogP4.20
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(R)-cyano-[4-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[(R)-cyano-[4-(trifluoromethyl)phenyl]methyl]carbamate (CID 135070444) is benzyl N-[(R)-cyano-[4-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[(R)-cyano-[4-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[(R)-cyano-[4-(trifluoromethyl)phenyl]methyl]carbamate is N#C[C@H](NC(=O)OCc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of benzyl N-[(R)-cyano-[4-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is FTRIRULDJJCGEI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H13F3N2O2/c18-17(19,20)14-8-6-13(7-9-14)15(10-21)22-16(23)24-11-12-4-2-1-3-5-12/h1-9,15H,11H2,(H,22,23)/t15-/m0/s1.
What are the key properties of benzyl N-[(R)-cyano-[4-(trifluoromethyl)phenyl]methyl]carbamate?
benzyl N-[(R)-cyano-[4-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 334.30 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(R)-cyano-[4-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 135070444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).