tert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate

C14H16ClF3N2O3 — CID 167964651

IUPACtert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)CCl)c(C(F)(F)F)c1
InChIInChI=1S/C14H16ClF3N2O3/c1-13(2,3)23-12(22)19-8-4-5-10(20-11(21)7-15)9(6-8)14(16,17)18/h4-6H,7H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyDFIVBEBSKXRWQR-UHFFFAOYSA-N
MW352.74 g/mol
LogP4.23
Rot. Bonds3

About tert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 167964651) has the molecular formula C14H16ClF3N2O3 and a molecular weight of 352.74 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate
PubChem CID167964651
Molecular FormulaC14H16ClF3N2O3
Molecular Weight352.74 g/mol
Exact Mass352.08
IUPAC Nametert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)CCl)c(C(F)(F)F)c1
InChIInChI=1S/C14H16ClF3N2O3/c1-13(2,3)23-12(22)19-8-4-5-10(20-11(21)7-15)9(6-8)14(16,17)18/h4-6H,7H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyDFIVBEBSKXRWQR-UHFFFAOYSA-N
XLogP4.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.74
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-acetamido-3-(trifluoromethyl)phenyl]carbamate
CID 56827231
N-[3-tert-butyl-4-[(2-chloroacetyl)amino]phenyl]-2-chloroacetamide
CID 18630154
tert-butyl N-[4-carbonochloridoyl-3-(trifluoromethyl)phenyl]carbamate
CID 134284184
tert-butyl N-[4-[(2-aminobenzoyl)amino]-3-(trifluoromethyl)phenyl]carbamate
CID 91398764
2-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]acetamide
CID 43697093
tert-butyl N-[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate
CID 60596349
2-chloro-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
CID 83315794
N-[4-bromo-2-(trifluoromethyl)phenyl]-2-chloroacetamide
CID 2779486
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328
tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate
CID 84551483
2-chloro-N-[3-(1,1-difluoroethyl)-4-fluorophenyl]acetamide
CID 166428368
tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103821698

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate (CID 167964651) is tert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NC(=O)CCl)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is DFIVBEBSKXRWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2O3/c1-13(2,3)23-12(22)19-8-4-5-10(20-11(21)7-15)9(6-8)14(16,17)18/h4-6H,7H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of tert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 352.74 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 167964651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).