ethyl N-benzyl-N-[2,4-diamino-3-chloro-6-(trifluoromethyl)phenyl]carbamate

C17H17ClF3N3O2 — CID 87977801

IUPACethyl N-benzyl-N-[2,4-diamino-3-chloro-6-(trifluoromethyl)phenyl]carbamate
SMILESCCOC(=O)N(Cc1ccccc1)c1c(C(F)(F)F)cc(N)c(Cl)c1N
InChIInChI=1S/C17H17ClF3N3O2/c1-2-26-16(25)24(9-10-6-4-3-5-7-10)15-11(17(19,20)21)8-12(22)13(18)14(15)23/h3-8H,2,9,22-23H2,1H3
InChIKeyUBFFAGUWBHUPGK-UHFFFAOYSA-N
MW387.79 g/mol
LogP4.69
Rot. Bonds4

About ethyl N-benzyl-N-[2,4-diamino-3-chloro-6-(trifluoromethyl)phenyl]carbamate

ethyl N-benzyl-N-[2,4-diamino-3-chloro-6-(trifluoromethyl)phenyl]carbamate (PubChem CID 87977801) has the molecular formula C17H17ClF3N3O2 and a molecular weight of 387.79 g/mol. Its IUPAC name is ethyl N-benzyl-N-[2,4-diamino-3-chloro-6-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-benzyl-N-[2,4-diamino-3-chloro-6-(trifluoromethyl)phenyl]carbamate
PubChem CID87977801
Molecular FormulaC17H17ClF3N3O2
Molecular Weight387.79 g/mol
Exact Mass387.10
IUPAC Nameethyl N-benzyl-N-[2,4-diamino-3-chloro-6-(trifluoromethyl)phenyl]carbamate
SMILESCCOC(=O)N(Cc1ccccc1)c1c(C(F)(F)F)cc(N)c(Cl)c1N
InChIInChI=1S/C17H17ClF3N3O2/c1-2-26-16(25)24(9-10-6-4-3-5-7-10)15-11(17(19,20)21)8-12(22)13(18)14(15)23/h3-8H,2,9,22-23H2,1H3
InChIKeyUBFFAGUWBHUPGK-UHFFFAOYSA-N
XLogP4.69
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[[2-amino-4-bromo-3,6-bis(trifluoromethyl)phenyl]methyl]-N-phenylcarbamate
CID 87975968
ethyl N-[2-amino-3-nitro-6-(trifluoromethyl)-4-pyridinyl]-N-benzylcarbamate
CID 67454545
2,2,2-trifluoroethyl N-benzyl-N-methylcarbamate
CID 65173330
ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate
CID 134633207
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161
ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-benzylcarbamate
CID 86614485
ethyl N-[(3-aminophenyl)methyl]-N-propylcarbamate
CID 43459708
ethyl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 66804011
2-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide
CID 113179355
ethyl N-carbonochloridoyl-N-phenylcarbamate
CID 54098046
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate
CID 53434762

Frequently Asked Questions

What is the IUPAC name of ethyl N-benzyl-N-[2,4-diamino-3-chloro-6-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of ethyl N-benzyl-N-[2,4-diamino-3-chloro-6-(trifluoromethyl)phenyl]carbamate (CID 87977801) is ethyl N-benzyl-N-[2,4-diamino-3-chloro-6-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for ethyl N-benzyl-N-[2,4-diamino-3-chloro-6-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for ethyl N-benzyl-N-[2,4-diamino-3-chloro-6-(trifluoromethyl)phenyl]carbamate is CCOC(=O)N(Cc1ccccc1)c1c(C(F)(F)F)cc(N)c(Cl)c1N.
What is the InChIKey of ethyl N-benzyl-N-[2,4-diamino-3-chloro-6-(trifluoromethyl)phenyl]carbamate?
The InChIKey is UBFFAGUWBHUPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O2/c1-2-26-16(25)24(9-10-6-4-3-5-7-10)15-11(17(19,20)21)8-12(22)13(18)14(15)23/h3-8H,2,9,22-23H2,1H3.
What are the key properties of ethyl N-benzyl-N-[2,4-diamino-3-chloro-6-(trifluoromethyl)phenyl]carbamate?
ethyl N-benzyl-N-[2,4-diamino-3-chloro-6-(trifluoromethyl)phenyl]carbamate has a molecular weight of 387.79 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-benzyl-N-[2,4-diamino-3-chloro-6-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 87977801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).