(2,3,4-trifluorophenyl) N-amino-N-tert-butylcarbamate

C11H13F3N2O2 — CID 140664582

IUPAC(2,3,4-trifluorophenyl) N-amino-N-tert-butylcarbamate
SMILESCC(C)(C)N(N)C(=O)Oc1ccc(F)c(F)c1F
InChIInChI=1S/C11H13F3N2O2/c1-11(2,3)16(15)10(17)18-7-5-4-6(12)8(13)9(7)14/h4-5H,15H2,1-3H3
InChIKeyGWCPVAADZWIAPS-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.58
Rot. Bonds1

About (2,3,4-trifluorophenyl) N-amino-N-tert-butylcarbamate

(2,3,4-trifluorophenyl) N-amino-N-tert-butylcarbamate (PubChem CID 140664582) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is (2,3,4-trifluorophenyl) N-amino-N-tert-butylcarbamate.

Molecular Properties

Compound Name(2,3,4-trifluorophenyl) N-amino-N-tert-butylcarbamate
PubChem CID140664582
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name(2,3,4-trifluorophenyl) N-amino-N-tert-butylcarbamate
SMILESCC(C)(C)N(N)C(=O)Oc1ccc(F)c(F)c1F
InChIInChI=1S/C11H13F3N2O2/c1-11(2,3)16(15)10(17)18-7-5-4-6(12)8(13)9(7)14/h4-5H,15H2,1-3H3
InChIKeyGWCPVAADZWIAPS-UHFFFAOYSA-N
XLogP2.58
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,3,4-trifluorophenyl) 2-hydroxypropanoate
CID 117051257
(2,3,4-trifluorophenyl) 3-oxobutanoate
CID 150304039
(2,3,4-trifluorophenyl) 2-ethylbutanoate
CID 91695638
(2,3,4-trifluorophenyl) 2-hydroxyacetate
CID 117051260
1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate
CID 174398828
1-O-(2,3,4-trifluorophenyl) 3-O-undecyl 2,2-dimethylpropanedioate
CID 91695711
1-(2,3,4-trifluorophenoxy)propan-2-one
CID 83396685
2-(2,3-difluoro-6-methoxyphenyl)propan-2-amine
CID 83410012
ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate
CID 18792115
2-amino-3,3,3-trifluoro-2-methyl-1-(2,3,4-trifluorophenyl)propan-1-one
CID 116593081
(2,3,6-trifluorophenyl) acetate
CID 23297688
tert-butyl-dimethyl-(2,3,4-trifluorophenoxy)silane
CID 91697441

Frequently Asked Questions

What is the IUPAC name of (2,3,4-trifluorophenyl) N-amino-N-tert-butylcarbamate?
The IUPAC name of (2,3,4-trifluorophenyl) N-amino-N-tert-butylcarbamate (CID 140664582) is (2,3,4-trifluorophenyl) N-amino-N-tert-butylcarbamate.
What is the SMILES notation for (2,3,4-trifluorophenyl) N-amino-N-tert-butylcarbamate?
The canonical SMILES for (2,3,4-trifluorophenyl) N-amino-N-tert-butylcarbamate is CC(C)(C)N(N)C(=O)Oc1ccc(F)c(F)c1F.
What is the InChIKey of (2,3,4-trifluorophenyl) N-amino-N-tert-butylcarbamate?
The InChIKey is GWCPVAADZWIAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-11(2,3)16(15)10(17)18-7-5-4-6(12)8(13)9(7)14/h4-5H,15H2,1-3H3.
What are the key properties of (2,3,4-trifluorophenyl) N-amino-N-tert-butylcarbamate?
(2,3,4-trifluorophenyl) N-amino-N-tert-butylcarbamate has a molecular weight of 262.23 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-trifluorophenyl) N-amino-N-tert-butylcarbamate is sourced from PubChem (CID 140664582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).