ethyl N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate

C18H13BrF6N2O4 — CID 22327411

IUPACethyl N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCCOC(=O)N(Cc1cccc(C(F)(F)F)c1)c1c([N+](=O)[O-])cc(Br)cc1C(F)(F)F
InChIInChI=1S/C18H13BrF6N2O4/c1-2-31-16(28)26(9-10-4-3-5-11(6-10)17(20,21)22)15-13(18(23,24)25)7-12(19)8-14(15)27(29)30/h3-8H,2,9H2,1H3
InChIKeyNRCRIOSGOGJVDM-UHFFFAOYSA-N
MW515.20 g/mol
LogP6.56
Rot. Bonds5

About ethyl N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate

ethyl N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 22327411) has the molecular formula C18H13BrF6N2O4 and a molecular weight of 515.20 g/mol. Its IUPAC name is ethyl N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID22327411
Molecular FormulaC18H13BrF6N2O4
Molecular Weight515.20 g/mol
Exact Mass514.00
IUPAC Nameethyl N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCCOC(=O)N(Cc1cccc(C(F)(F)F)c1)c1c([N+](=O)[O-])cc(Br)cc1C(F)(F)F
InChIInChI=1S/C18H13BrF6N2O4/c1-2-31-16(28)26(9-10-4-3-5-11(6-10)17(20,21)22)15-13(18(23,24)25)7-12(19)8-14(15)27(29)30/h3-8H,2,9H2,1H3
InChIKeyNRCRIOSGOGJVDM-UHFFFAOYSA-N
XLogP6.56
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.20
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(4-bromo-2-fluoro-6-nitrophenyl)-N-ethoxycarbonylcarbamate
CID 86700476
ethyl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 66804011
ethyl N-benzyl-N-[2,4-diamino-3-chloro-6-(trifluoromethyl)phenyl]carbamate
CID 87977801
2,4-dinitro-N-propyl-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 20551064
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-benzylcarbamate
CID 67454545
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate
CID 57327400
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 22950728
ethyl N-carbamoyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 3054397
ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate
CID 135079157

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of ethyl N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate (CID 22327411) is ethyl N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for ethyl N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for ethyl N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate is CCOC(=O)N(Cc1cccc(C(F)(F)F)c1)c1c([N+](=O)[O-])cc(Br)cc1C(F)(F)F.
What is the InChIKey of ethyl N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is NRCRIOSGOGJVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF6N2O4/c1-2-31-16(28)26(9-10-4-3-5-11(6-10)17(20,21)22)15-13(18(23,24)25)7-12(19)8-14(15)27(29)30/h3-8H,2,9H2,1H3.
What are the key properties of ethyl N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
ethyl N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 515.20 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-bromo-2-nitro-6-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 22327411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).