tert-butyl N-[2,6-dimethyl-4-(trifluoromethyl)anilino]carbamate

C14H19F3N2O2 — CID 172557804

IUPACtert-butyl N-[2,6-dimethyl-4-(trifluoromethyl)anilino]carbamate
SMILESCc1cc(C(F)(F)F)cc(C)c1NNC(=O)OC(C)(C)C
InChIInChI=1S/C14H19F3N2O2/c1-8-6-10(14(15,16)17)7-9(2)11(8)18-19-12(20)21-13(3,4)5/h6-7,18H,1-5H3,(H,19,20)
InChIKeyASBRVBVWKNQZSK-UHFFFAOYSA-N
MW304.31 g/mol
LogP4.17
Rot. Bonds2

About tert-butyl N-[2,6-dimethyl-4-(trifluoromethyl)anilino]carbamate

tert-butyl N-[2,6-dimethyl-4-(trifluoromethyl)anilino]carbamate (PubChem CID 172557804) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is tert-butyl N-[2,6-dimethyl-4-(trifluoromethyl)anilino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,6-dimethyl-4-(trifluoromethyl)anilino]carbamate
PubChem CID172557804
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Nametert-butyl N-[2,6-dimethyl-4-(trifluoromethyl)anilino]carbamate
SMILESCc1cc(C(F)(F)F)cc(C)c1NNC(=O)OC(C)(C)C
InChIInChI=1S/C14H19F3N2O2/c1-8-6-10(14(15,16)17)7-9(2)11(8)18-19-12(20)21-13(3,4)5/h6-7,18H,1-5H3,(H,19,20)
InChIKeyASBRVBVWKNQZSK-UHFFFAOYSA-N
XLogP4.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamate
CID 123402023
tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate
CID 11449558
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 52778261
tert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate
CID 117236612
tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate
CID 89199023
tert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate
CID 54307366
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 21111788
tert-butyl N-(4-hydroxy-2,3,6-trimethylphenyl)carbamate
CID 10729437
tert-butyl N-[(8-methylquinoxalin-6-yl)amino]carbamate
CID 169041766
tert-butyl N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamate;ethane
CID 177168278
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
tert-butyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate
CID 22282534

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,6-dimethyl-4-(trifluoromethyl)anilino]carbamate?
The IUPAC name of tert-butyl N-[2,6-dimethyl-4-(trifluoromethyl)anilino]carbamate (CID 172557804) is tert-butyl N-[2,6-dimethyl-4-(trifluoromethyl)anilino]carbamate.
What is the SMILES notation for tert-butyl N-[2,6-dimethyl-4-(trifluoromethyl)anilino]carbamate?
The canonical SMILES for tert-butyl N-[2,6-dimethyl-4-(trifluoromethyl)anilino]carbamate is Cc1cc(C(F)(F)F)cc(C)c1NNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2,6-dimethyl-4-(trifluoromethyl)anilino]carbamate?
The InChIKey is ASBRVBVWKNQZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-8-6-10(14(15,16)17)7-9(2)11(8)18-19-12(20)21-13(3,4)5/h6-7,18H,1-5H3,(H,19,20).
What are the key properties of tert-butyl N-[2,6-dimethyl-4-(trifluoromethyl)anilino]carbamate?
tert-butyl N-[2,6-dimethyl-4-(trifluoromethyl)anilino]carbamate has a molecular weight of 304.31 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,6-dimethyl-4-(trifluoromethyl)anilino]carbamate is sourced from PubChem (CID 172557804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).