tert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate

C15H19F3N2O2 — CID 107238083

IUPACtert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC1NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H19F3N2O2/c1-15(2,3)22-14(21)20-12-6-11(12)19-7-8-4-9(16)13(18)10(17)5-8/h4-5,11-12,19H,6-7H2,1-3H3,(H,20,21)
InChIKeyFHTVUIRKUXLKEZ-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.86
Rot. Bonds4

About tert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate

tert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate (PubChem CID 107238083) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is tert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate
PubChem CID107238083
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Nametert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC1NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C15H19F3N2O2/c1-15(2,3)22-14(21)20-12-6-11(12)19-7-8-4-9(16)13(18)10(17)5-8/h4-5,11-12,19H,6-7H2,1-3H3,(H,20,21)
InChIKeyFHTVUIRKUXLKEZ-UHFFFAOYSA-N
XLogP2.86
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238188
tert-butyl N-[2-[(4-fluorophenyl)methylamino]cyclopropyl]carbamate
CID 107237946
4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid
CID 107238255
tert-butyl N-[2-[[3-(trifluoromethyl)phenyl]methylamino]cyclopropyl]carbamate
CID 107238059
tert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate
CID 107237802
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238328
tert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate
CID 107238102
tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate
CID 107238080
tert-butyl N-[2-[(2-hydroxyphenyl)methylamino]cyclopropyl]carbamate
CID 107237513
tert-butyl N-[2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]cyclopropyl]carbamate
CID 107238105
tert-butyl N-[2-[(2,5-dimethylphenyl)methylamino]cyclopropyl]carbamate
CID 107237951
2-methyl-N-[(3,4,5-trifluorophenyl)methyl]cyclopropan-1-amine
CID 63050226

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate (CID 107238083) is tert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1CC1NCc1cc(F)c(F)c(F)c1.
What is the InChIKey of tert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate?
The InChIKey is FHTVUIRKUXLKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-15(2,3)22-14(21)20-12-6-11(12)19-7-8-4-9(16)13(18)10(17)5-8/h4-5,11-12,19H,6-7H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate?
tert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate has a molecular weight of 316.32 g/mol, XLogP of 2.86, 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-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate is sourced from PubChem (CID 107238083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).