ethyl N-[[2-amino-4-bromo-3,6-bis(trifluoromethyl)phenyl]methyl]-N-phenylcarbamate

C18H15BrF6N2O2 — CID 87975968

IUPACethyl N-[[2-amino-4-bromo-3,6-bis(trifluoromethyl)phenyl]methyl]-N-phenylcarbamate
SMILESCCOC(=O)N(Cc1c(C(F)(F)F)cc(Br)c(C(F)(F)F)c1N)c1ccccc1
InChIInChI=1S/C18H15BrF6N2O2/c1-2-29-16(28)27(10-6-4-3-5-7-10)9-11-12(17(20,21)22)8-13(19)14(15(11)26)18(23,24)25/h3-8H,2,9,26H2,1H3
InChIKeyGYMXZODNHUPBDY-UHFFFAOYSA-N
MW485.22 g/mol
LogP6.23
Rot. Bonds4

About ethyl N-[[2-amino-4-bromo-3,6-bis(trifluoromethyl)phenyl]methyl]-N-phenylcarbamate

ethyl N-[[2-amino-4-bromo-3,6-bis(trifluoromethyl)phenyl]methyl]-N-phenylcarbamate (PubChem CID 87975968) has the molecular formula C18H15BrF6N2O2 and a molecular weight of 485.22 g/mol. Its IUPAC name is ethyl N-[[2-amino-4-bromo-3,6-bis(trifluoromethyl)phenyl]methyl]-N-phenylcarbamate.

Molecular Properties

Compound Nameethyl N-[[2-amino-4-bromo-3,6-bis(trifluoromethyl)phenyl]methyl]-N-phenylcarbamate
PubChem CID87975968
Molecular FormulaC18H15BrF6N2O2
Molecular Weight485.22 g/mol
Exact Mass484.02
IUPAC Nameethyl N-[[2-amino-4-bromo-3,6-bis(trifluoromethyl)phenyl]methyl]-N-phenylcarbamate
SMILESCCOC(=O)N(Cc1c(C(F)(F)F)cc(Br)c(C(F)(F)F)c1N)c1ccccc1
InChIInChI=1S/C18H15BrF6N2O2/c1-2-29-16(28)27(10-6-4-3-5-7-10)9-11-12(17(20,21)22)8-13(19)14(15(11)26)18(23,24)25/h3-8H,2,9,26H2,1H3
InChIKeyGYMXZODNHUPBDY-UHFFFAOYSA-N
XLogP6.23
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.22
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl N-benzyl-N-[2,4-diamino-3-chloro-6-(trifluoromethyl)phenyl]carbamate
CID 87977801
ethyl N-[(2-carbamoyloxyphenyl)methyl]-N-phenylcarbamate
CID 70442873
ethyl N-phenyl-N-(thiophen-2-ylmethyl)carbamate
CID 91149975
ethyl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 66804011
2,2,2-trifluoroethyl N-butyl-N-phenylcarbamate
CID 64586778
ethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate
CID 134633507
ethyl N-carbamoyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 3054397
ethyl N-carbonochloridoyl-N-phenylcarbamate
CID 54098046
ethyl N-(2-aminoacetyl)-N-phenylcarbamate
CID 174322881
ethyl N-(6-methylheptyl)-N-phenylcarbamate
CID 163979854
3-bromo-N-[2-(N-(3-bromo-4-methylbenzoyl)anilino)ethyl]-4-methyl-N-phenylbenzamide
CID 4511439
ethyl N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 22327411

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[2-amino-4-bromo-3,6-bis(trifluoromethyl)phenyl]methyl]-N-phenylcarbamate?
The IUPAC name of ethyl N-[[2-amino-4-bromo-3,6-bis(trifluoromethyl)phenyl]methyl]-N-phenylcarbamate (CID 87975968) is ethyl N-[[2-amino-4-bromo-3,6-bis(trifluoromethyl)phenyl]methyl]-N-phenylcarbamate.
What is the SMILES notation for ethyl N-[[2-amino-4-bromo-3,6-bis(trifluoromethyl)phenyl]methyl]-N-phenylcarbamate?
The canonical SMILES for ethyl N-[[2-amino-4-bromo-3,6-bis(trifluoromethyl)phenyl]methyl]-N-phenylcarbamate is CCOC(=O)N(Cc1c(C(F)(F)F)cc(Br)c(C(F)(F)F)c1N)c1ccccc1.
What is the InChIKey of ethyl N-[[2-amino-4-bromo-3,6-bis(trifluoromethyl)phenyl]methyl]-N-phenylcarbamate?
The InChIKey is GYMXZODNHUPBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF6N2O2/c1-2-29-16(28)27(10-6-4-3-5-7-10)9-11-12(17(20,21)22)8-13(19)14(15(11)26)18(23,24)25/h3-8H,2,9,26H2,1H3.
What are the key properties of ethyl N-[[2-amino-4-bromo-3,6-bis(trifluoromethyl)phenyl]methyl]-N-phenylcarbamate?
ethyl N-[[2-amino-4-bromo-3,6-bis(trifluoromethyl)phenyl]methyl]-N-phenylcarbamate has a molecular weight of 485.22 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[2-amino-4-bromo-3,6-bis(trifluoromethyl)phenyl]methyl]-N-phenylcarbamate is sourced from PubChem (CID 87975968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).