tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate

C14H19F2NO2 — CID 123415013

IUPACtert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)c1cc(F)cc(F)c1
InChIInChI=1S/C14H19F2NO2/c1-5-12(17-13(18)19-14(2,3)4)9-6-10(15)8-11(16)7-9/h6-8,12H,5H2,1-4H3,(H,17,18)
InChIKeyBUHCSQIMQLDDRJ-UHFFFAOYSA-N
MW271.31 g/mol
LogP3.94
Rot. Bonds3

About tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate

tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate (PubChem CID 123415013) has the molecular formula C14H19F2NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate
PubChem CID123415013
Molecular FormulaC14H19F2NO2
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Nametert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)c1cc(F)cc(F)c1
InChIInChI=1S/C14H19F2NO2/c1-5-12(17-13(18)19-14(2,3)4)9-6-10(15)8-11(16)7-9/h6-8,12H,5H2,1-4H3,(H,17,18)
InChIKeyBUHCSQIMQLDDRJ-UHFFFAOYSA-N
XLogP3.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
tert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 118054562
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
tert-butyl N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]carbamate
CID 59278290
tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane
CID 123744820
tert-butyl N-[(1S)-1-(4-fluorophenyl)-4-oxohexyl]carbamate
CID 146633642
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trifluorophenyl)propanoic acid
CID 138111201
tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate
CID 52908303
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
tert-butyl N-[1-(4-fluorophenyl)-3-oxopropyl]carbamate
CID 87517923
tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290190
3-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103846095

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate (CID 123415013) is tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate is CCC(NC(=O)OC(C)(C)C)c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate?
The InChIKey is BUHCSQIMQLDDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2/c1-5-12(17-13(18)19-14(2,3)4)9-6-10(15)8-11(16)7-9/h6-8,12H,5H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate?
tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate has a molecular weight of 271.31 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate is sourced from PubChem (CID 123415013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).