tert-butyl N-[4-carbonochloridoyl-3-(trifluoromethyl)phenyl]carbamate

C13H13ClF3NO3 — CID 134284184

IUPACtert-butyl N-[4-carbonochloridoyl-3-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3NO3/c1-12(2,3)21-11(20)18-7-4-5-8(10(14)19)9(6-7)13(15,16)17/h4-6H,1-3H3,(H,18,20)
InChIKeyRLROFKJIWIFHBA-UHFFFAOYSA-N
MW323.70 g/mol
LogP4.43
Rot. Bonds2

About tert-butyl N-[4-carbonochloridoyl-3-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[4-carbonochloridoyl-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 134284184) has the molecular formula C13H13ClF3NO3 and a molecular weight of 323.70 g/mol. Its IUPAC name is tert-butyl N-[4-carbonochloridoyl-3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-carbonochloridoyl-3-(trifluoromethyl)phenyl]carbamate
PubChem CID134284184
Molecular FormulaC13H13ClF3NO3
Molecular Weight323.70 g/mol
Exact Mass323.05
IUPAC Nametert-butyl N-[4-carbonochloridoyl-3-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3NO3/c1-12(2,3)21-11(20)18-7-4-5-8(10(14)19)9(6-7)13(15,16)17/h4-6H,1-3H3,(H,18,20)
InChIKeyRLROFKJIWIFHBA-UHFFFAOYSA-N
XLogP4.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-acetamido-3-(trifluoromethyl)phenyl]carbamate
CID 56827231
tert-butyl N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]carbamate
CID 167964651
tert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]carbamate
CID 153379653
tert-butyl N-[4-[(2-aminobenzoyl)amino]-3-(trifluoromethyl)phenyl]carbamate
CID 91398764
methyl N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]carbamate
CID 77070330
4-methyl-2-(trifluoromethyl)benzoyl chloride
CID 2775606
methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 121396611
trifluoro-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide
CID 86810523
tert-butyl N-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamate
CID 171782912
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-(3-acetyl-4-hydroxyphenyl)carbamate
CID 18782933
2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 10377562

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-carbonochloridoyl-3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-carbonochloridoyl-3-(trifluoromethyl)phenyl]carbamate (CID 134284184) is tert-butyl N-[4-carbonochloridoyl-3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-carbonochloridoyl-3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-carbonochloridoyl-3-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)Cl)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[4-carbonochloridoyl-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is RLROFKJIWIFHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO3/c1-12(2,3)21-11(20)18-7-4-5-8(10(14)19)9(6-7)13(15,16)17/h4-6H,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[4-carbonochloridoyl-3-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[4-carbonochloridoyl-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 323.70 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-carbonochloridoyl-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 134284184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).