tert-butyl N-[2-(3-aminoanilino)-3,3,3-trifluoropropyl]carbamate

C14H20F3N3O2 — CID 90052088

IUPACtert-butyl N-[2-(3-aminoanilino)-3,3,3-trifluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Nc1cccc(N)c1)C(F)(F)F
InChIInChI=1S/C14H20F3N3O2/c1-13(2,3)22-12(21)19-8-11(14(15,16)17)20-10-6-4-5-9(18)7-10/h4-7,11,20H,8,18H2,1-3H3,(H,19,21)
InChIKeyRUHJDDMCJNMMKR-UHFFFAOYSA-N
MW319.33 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl N-[2-(3-aminoanilino)-3,3,3-trifluoropropyl]carbamate

tert-butyl N-[2-(3-aminoanilino)-3,3,3-trifluoropropyl]carbamate (PubChem CID 90052088) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is tert-butyl N-[2-(3-aminoanilino)-3,3,3-trifluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-aminoanilino)-3,3,3-trifluoropropyl]carbamate
PubChem CID90052088
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Nametert-butyl N-[2-(3-aminoanilino)-3,3,3-trifluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Nc1cccc(N)c1)C(F)(F)F
InChIInChI=1S/C14H20F3N3O2/c1-13(2,3)22-12(21)19-8-11(14(15,16)17)20-10-6-4-5-9(18)7-10/h4-7,11,20H,8,18H2,1-3H3,(H,19,21)
InChIKeyRUHJDDMCJNMMKR-UHFFFAOYSA-N
XLogP3.14
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-aminoanilino)-3,3,3-trifluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-aminoanilino)-3,3,3-trifluoropropyl]carbamate (CID 90052088) is tert-butyl N-[2-(3-aminoanilino)-3,3,3-trifluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-aminoanilino)-3,3,3-trifluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-aminoanilino)-3,3,3-trifluoropropyl]carbamate is CC(C)(C)OC(=O)NCC(Nc1cccc(N)c1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-(3-aminoanilino)-3,3,3-trifluoropropyl]carbamate?
The InChIKey is RUHJDDMCJNMMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-13(2,3)22-12(21)19-8-11(14(15,16)17)20-10-6-4-5-9(18)7-10/h4-7,11,20H,8,18H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[2-(3-aminoanilino)-3,3,3-trifluoropropyl]carbamate?
tert-butyl N-[2-(3-aminoanilino)-3,3,3-trifluoropropyl]carbamate has a molecular weight of 319.33 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-aminoanilino)-3,3,3-trifluoropropyl]carbamate is sourced from PubChem (CID 90052088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).