2,2,2-trifluoroethyl N-[1-(3-bromophenyl)ethyl]carbamate

C11H11BrF3NO2 — CID 65168603

IUPAC2,2,2-trifluoroethyl N-[1-(3-bromophenyl)ethyl]carbamate
SMILESCC(NC(=O)OCC(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C11H11BrF3NO2/c1-7(8-3-2-4-9(12)5-8)16-10(17)18-6-11(13,14)15/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyUQINNDRAQMTXRZ-UHFFFAOYSA-N
MW326.11 g/mol
LogP3.80
Rot. Bonds3

About 2,2,2-trifluoroethyl N-[1-(3-bromophenyl)ethyl]carbamate

2,2,2-trifluoroethyl N-[1-(3-bromophenyl)ethyl]carbamate (PubChem CID 65168603) has the molecular formula C11H11BrF3NO2 and a molecular weight of 326.11 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[1-(3-bromophenyl)ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[1-(3-bromophenyl)ethyl]carbamate
PubChem CID65168603
Molecular FormulaC11H11BrF3NO2
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Name2,2,2-trifluoroethyl N-[1-(3-bromophenyl)ethyl]carbamate
SMILESCC(NC(=O)OCC(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C11H11BrF3NO2/c1-7(8-3-2-4-9(12)5-8)16-10(17)18-6-11(13,14)15/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyUQINNDRAQMTXRZ-UHFFFAOYSA-N
XLogP3.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoroethyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 81373961
N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 81376338
2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3,3,3-trifluoro-2-methylpropanamide
CID 81376845
2,2,2-trifluoroethyl N-[(1R)-1-pyridin-4-ylethyl]carbamate
CID 81410693
3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-dimethylpropanamide
CID 115426897
3-amino-N-[1-(3-bromophenyl)ethyl]-3-methylbutanamide
CID 64686188
N-[1-(3-bromophenyl)ethyl]-2,2,2-trifluoroethanamine
CID 24697682
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
(2S)-2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide
CID 81376335
2-amino-N-[1-(3-bromophenyl)ethyl]propanamide;hydrochloride
CID 119285491
N-[1-(3-bromophenyl)ethyl]-2-hydroxy-2-methylpropanamide
CID 104936569
(2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide
CID 79025388

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[1-(3-bromophenyl)ethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[1-(3-bromophenyl)ethyl]carbamate (CID 65168603) is 2,2,2-trifluoroethyl N-[1-(3-bromophenyl)ethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[1-(3-bromophenyl)ethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[1-(3-bromophenyl)ethyl]carbamate is CC(NC(=O)OCC(F)(F)F)c1cccc(Br)c1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[1-(3-bromophenyl)ethyl]carbamate?
The InChIKey is UQINNDRAQMTXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2/c1-7(8-3-2-4-9(12)5-8)16-10(17)18-6-11(13,14)15/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of 2,2,2-trifluoroethyl N-[1-(3-bromophenyl)ethyl]carbamate?
2,2,2-trifluoroethyl N-[1-(3-bromophenyl)ethyl]carbamate has a molecular weight of 326.11 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[1-(3-bromophenyl)ethyl]carbamate is sourced from PubChem (CID 65168603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).