tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate

C15H21F3N2O2 — CID 103387055

IUPACtert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H21F3N2O2/c1-10(9-19-13(21)22-14(2,3)4)20-12-7-5-6-11(8-12)15(16,17)18/h5-8,10,20H,9H2,1-4H3,(H,19,21)
InChIKeyPBFNSORMZWHRNN-UHFFFAOYSA-N
MW318.34 g/mol
LogP4.03
Rot. Bonds4

About tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate

tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate (PubChem CID 103387055) has the molecular formula C15H21F3N2O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate
PubChem CID103387055
Molecular FormulaC15H21F3N2O2
Molecular Weight318.34 g/mol
Exact Mass318.16
IUPAC Nametert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H21F3N2O2/c1-10(9-19-13(21)22-14(2,3)4)20-12-7-5-6-11(8-12)15(16,17)18/h5-8,10,20H,9H2,1-4H3,(H,19,21)
InChIKeyPBFNSORMZWHRNN-UHFFFAOYSA-N
XLogP4.03
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[2-fluoro-5-(trifluoromethyl)anilino]propyl]carbamate
CID 103389891
tert-butyl N-[2-[3-(methylcarbamoyl)anilino]propyl]carbamate
CID 103387419
tert-butyl N-[2-(3-pyrrol-1-ylanilino)propyl]carbamate
CID 103388732
tert-butyl N-[2-[4-chloro-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387744
tert-butyl N-[2-[3-[(dimethylamino)methyl]anilino]propyl]carbamate
CID 103388229
tert-butyl N-[2-(3,5-dimethylanilino)propyl]carbamate
CID 103387276
tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate
CID 103389943
tert-butyl N-[(2S)-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoylamino]propyl]carbamate
CID 155950210
tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamate
CID 103389858
tert-butyl N-[2-(4-acetamido-3-methylanilino)propyl]carbamate
CID 103387940
tert-butyl N-[2-[4-(2-cyanopropan-2-yl)anilino]propyl]carbamate
CID 103387974
N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]propanamide
CID 43112941

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate (CID 103387055) is tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate is CC(CNC(=O)OC(C)(C)C)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate?
The InChIKey is PBFNSORMZWHRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2/c1-10(9-19-13(21)22-14(2,3)4)20-12-7-5-6-11(8-12)15(16,17)18/h5-8,10,20H,9H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate?
tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate has a molecular weight of 318.34 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate is sourced from PubChem (CID 103387055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).