tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate

C16H19F2NO2 — CID 145006311

IUPACtert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate
SMILESC#CCC(Cc1cc(F)ccc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H19F2NO2/c1-5-6-13(19-15(20)21-16(2,3)4)10-11-9-12(17)7-8-14(11)18/h1,7-9,13H,6,10H2,2-4H3,(H,19,20)
InChIKeyHWQJDFSHXDKDKC-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate

tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate (PubChem CID 145006311) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate
PubChem CID145006311
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Nametert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate
SMILESC#CCC(Cc1cc(F)ccc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H19F2NO2/c1-5-6-13(19-15(20)21-16(2,3)4)10-11-9-12(17)7-8-14(11)18/h1,7-9,13H,6,10H2,2-4H3,(H,19,20)
InChIKeyHWQJDFSHXDKDKC-UHFFFAOYSA-N
XLogP3.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(4-aminobutylamino)-3-(2,5-difluorophenyl)propan-2-yl]carbamate
CID 58075986
methyl 4-(2-amino-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 138688067
tert-butyl N-[3-[(2,5-difluorophenyl)methyl]-4-hydroxybutyl]carbamate
CID 139293274
(2S)-3-(2-fluoro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71445700
3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 155892713
tert-butyl N-[(2R)-1-(2,5-difluorophenyl)-4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate
CID 141238299
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
CID 66660640
tert-butyl N-[1-(2,5-difluorophenyl)-4-[[(7R,8R)-7-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-phenylnonyl]amino]butan-2-yl]carbamate
CID 58075960
1-(2,5-difluorophenyl)hex-5-yn-3-yl N-tert-butylcarbamate
CID 141411260
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl N-[3-(2,5-difluorophenyl)-2-oxopropyl]carbamate;molecular hydrogen
CID 143562529
tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 163202893

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate (CID 145006311) is tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate is C#CCC(Cc1cc(F)ccc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate?
The InChIKey is HWQJDFSHXDKDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO2/c1-5-6-13(19-15(20)21-16(2,3)4)10-11-9-12(17)7-8-14(11)18/h1,7-9,13H,6,10H2,2-4H3,(H,19,20).
What are the key properties of tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate?
tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate has a molecular weight of 295.33 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate is sourced from PubChem (CID 145006311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).