tert-butyl N-[(3,3,3-trifluoro-1-phenylpropyl)amino]carbamate

C14H19F3N2O2 — CID 107236907

IUPACtert-butyl N-[(3,3,3-trifluoro-1-phenylpropyl)amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(CC(F)(F)F)c1ccccc1
InChIInChI=1S/C14H19F3N2O2/c1-13(2,3)21-12(20)19-18-11(9-14(15,16)17)10-7-5-4-6-8-10/h4-8,11,18H,9H2,1-3H3,(H,19,20)
InChIKeyGLTQOLDFXIEKTF-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.71
Rot. Bonds4

About tert-butyl N-[(3,3,3-trifluoro-1-phenylpropyl)amino]carbamate

tert-butyl N-[(3,3,3-trifluoro-1-phenylpropyl)amino]carbamate (PubChem CID 107236907) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is tert-butyl N-[(3,3,3-trifluoro-1-phenylpropyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3,3,3-trifluoro-1-phenylpropyl)amino]carbamate
PubChem CID107236907
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Nametert-butyl N-[(3,3,3-trifluoro-1-phenylpropyl)amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(CC(F)(F)F)c1ccccc1
InChIInChI=1S/C14H19F3N2O2/c1-13(2,3)21-12(20)19-18-11(9-14(15,16)17)10-7-5-4-6-8-10/h4-8,11,18H,9H2,1-3H3,(H,19,20)
InChIKeyGLTQOLDFXIEKTF-UHFFFAOYSA-N
XLogP3.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.71
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-(1-phenylbutylamino)carbamate
CID 107236962
tert-butyl N-[1-(4-chlorophenyl)propylamino]carbamate
CID 107237406
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
tert-butyl N-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]carbamate
CID 22859116
(3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 121412414
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate
CID 59924169
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[[(S)-phenyl(piperidin-4-yl)methyl]amino]carbamate
CID 124679381

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3,3,3-trifluoro-1-phenylpropyl)amino]carbamate?
The IUPAC name of tert-butyl N-[(3,3,3-trifluoro-1-phenylpropyl)amino]carbamate (CID 107236907) is tert-butyl N-[(3,3,3-trifluoro-1-phenylpropyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(3,3,3-trifluoro-1-phenylpropyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(3,3,3-trifluoro-1-phenylpropyl)amino]carbamate is CC(C)(C)OC(=O)NNC(CC(F)(F)F)c1ccccc1.
What is the InChIKey of tert-butyl N-[(3,3,3-trifluoro-1-phenylpropyl)amino]carbamate?
The InChIKey is GLTQOLDFXIEKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-13(2,3)21-12(20)19-18-11(9-14(15,16)17)10-7-5-4-6-8-10/h4-8,11,18H,9H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[(3,3,3-trifluoro-1-phenylpropyl)amino]carbamate?
tert-butyl N-[(3,3,3-trifluoro-1-phenylpropyl)amino]carbamate has a molecular weight of 304.31 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3,3,3-trifluoro-1-phenylpropyl)amino]carbamate is sourced from PubChem (CID 107236907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).