tert-butyl N-[1-[[3-(difluoromethyl)phenyl]methylamino]propan-2-yl]carbamate

C16H24F2N2O2 — CID 107247607

IUPACtert-butyl N-[1-[[3-(difluoromethyl)phenyl]methylamino]propan-2-yl]carbamate
SMILESCC(CNCc1cccc(C(F)F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24F2N2O2/c1-11(20-15(21)22-16(2,3)4)9-19-10-12-6-5-7-13(8-12)14(17)18/h5-8,11,14,19H,9-10H2,1-4H3,(H,20,21)
InChIKeyRSDOEPBBFQOYTC-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.63
Rot. Bonds6

About tert-butyl N-[1-[[3-(difluoromethyl)phenyl]methylamino]propan-2-yl]carbamate

tert-butyl N-[1-[[3-(difluoromethyl)phenyl]methylamino]propan-2-yl]carbamate (PubChem CID 107247607) has the molecular formula C16H24F2N2O2 and a molecular weight of 314.38 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-(difluoromethyl)phenyl]methylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[3-(difluoromethyl)phenyl]methylamino]propan-2-yl]carbamate
PubChem CID107247607
Molecular FormulaC16H24F2N2O2
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Nametert-butyl N-[1-[[3-(difluoromethyl)phenyl]methylamino]propan-2-yl]carbamate
SMILESCC(CNCc1cccc(C(F)F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24F2N2O2/c1-11(20-15(21)22-16(2,3)4)9-19-10-12-6-5-7-13(8-12)14(17)18/h5-8,11,14,19H,9-10H2,1-4H3,(H,20,21)
InChIKeyRSDOEPBBFQOYTC-UHFFFAOYSA-N
XLogP3.63
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-[(4-hydroxy-3-methoxyphenyl)methylamino]propan-2-yl]carbamate
CID 107247978
tert-butyl N-[1-[(3-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 107250360
tert-butyl N-[1-[(3-ethoxy-2-hydroxyphenyl)methylamino]propan-2-yl]carbamate
CID 107247986
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate
CID 107247377
tert-butyl N-[1-(4-phenylbutan-2-ylamino)propan-2-yl]carbamate
CID 107247631
3-[[3-(difluoromethyl)phenyl]methylamino]-1,1,1-trifluoropropan-2-ol
CID 114093162
tert-butyl N-[1-[[3-(methoxymethyl)phenyl]methylamino]butan-2-yl]carbamate
CID 107250395
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662262
(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59611140
tert-butyl N-[(2S,3S)-1-(benzylamino)-3-methylpentan-2-yl]carbamate
CID 142634434
tert-butyl N-[4-[(3,4-dihydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 102809695
tert-butyl N-[1-[(2-methylpyrimidin-4-yl)methylamino]propan-2-yl]carbamate
CID 107247937

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-(difluoromethyl)phenyl]methylamino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[3-(difluoromethyl)phenyl]methylamino]propan-2-yl]carbamate (CID 107247607) is tert-butyl N-[1-[[3-(difluoromethyl)phenyl]methylamino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[3-(difluoromethyl)phenyl]methylamino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[3-(difluoromethyl)phenyl]methylamino]propan-2-yl]carbamate is CC(CNCc1cccc(C(F)F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[3-(difluoromethyl)phenyl]methylamino]propan-2-yl]carbamate?
The InChIKey is RSDOEPBBFQOYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2O2/c1-11(20-15(21)22-16(2,3)4)9-19-10-12-6-5-7-13(8-12)14(17)18/h5-8,11,14,19H,9-10H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[1-[[3-(difluoromethyl)phenyl]methylamino]propan-2-yl]carbamate?
tert-butyl N-[1-[[3-(difluoromethyl)phenyl]methylamino]propan-2-yl]carbamate has a molecular weight of 314.38 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[3-(difluoromethyl)phenyl]methylamino]propan-2-yl]carbamate is sourced from PubChem (CID 107247607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).