tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate

C16H20F6N2O2 — CID 89199023

IUPACtert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate
SMILESCC(N)C(NC(=O)OC(C)(C)C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H20F6N2O2/c1-8(23)12(24-13(25)26-14(2,3)4)9-5-10(15(17,18)19)7-11(6-9)16(20,21)22/h5-8,12H,23H2,1-4H3,(H,24,25)
InChIKeyBOZURLKCTYCWCB-UHFFFAOYSA-N
MW386.34 g/mol
LogP4.64
Rot. Bonds3

About tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate

tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate (PubChem CID 89199023) has the molecular formula C16H20F6N2O2 and a molecular weight of 386.34 g/mol. Its IUPAC name is tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate
PubChem CID89199023
Molecular FormulaC16H20F6N2O2
Molecular Weight386.34 g/mol
Exact Mass386.14
IUPAC Nametert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate
SMILESCC(N)C(NC(=O)OC(C)(C)C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H20F6N2O2/c1-8(23)12(24-13(25)26-14(2,3)4)9-5-10(15(17,18)19)7-11(6-9)16(20,21)22/h5-8,12H,23H2,1-4H3,(H,24,25)
InChIKeyBOZURLKCTYCWCB-UHFFFAOYSA-N
XLogP4.64
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
S-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
CID 131735876
diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 101431703
tert-butyl N-[2,3-dihydroxy-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
CID 76571202
[(1S,2S)-1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
CID 87601818
tert-butyl N-[3-[(1R)-1-aminoethyl]-5-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]carbamate
CID 170910729
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 24903486
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 22309176
methyl (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 124652362
ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 90247408
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate (CID 89199023) is tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate is CC(N)C(NC(=O)OC(C)(C)C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate?
The InChIKey is BOZURLKCTYCWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6N2O2/c1-8(23)12(24-13(25)26-14(2,3)4)9-5-10(15(17,18)19)7-11(6-9)16(20,21)22/h5-8,12H,23H2,1-4H3,(H,24,25).
What are the key properties of tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate?
tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate has a molecular weight of 386.34 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate is sourced from PubChem (CID 89199023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).