tert-butyl N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]carbamate

C18H21F7N2O4 — CID 166453865

IUPACtert-butyl N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]carbamate
SMILESCOc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H21F7N2O4/c1-9(26-14(29)31-15(2,3)4)13(28)27-11-7-6-10(8-12(11)30-5)16(19,17(20,21)22)18(23,24)25/h6-9H,1-5H3,(H,26,29)(H,27,28)
InChIKeyFLQXXCQULCZOLH-UHFFFAOYSA-N
MW462.36 g/mol
LogP4.84
Rot. Bonds5

About tert-butyl N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]carbamate (PubChem CID 166453865) has the molecular formula C18H21F7N2O4 and a molecular weight of 462.36 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]carbamate
PubChem CID166453865
Molecular FormulaC18H21F7N2O4
Molecular Weight462.36 g/mol
Exact Mass462.14
IUPAC Nametert-butyl N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]carbamate
SMILESCOc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H21F7N2O4/c1-9(26-14(29)31-15(2,3)4)13(28)27-11-7-6-10(8-12(11)30-5)16(19,17(20,21)22)18(23,24)25/h6-9H,1-5H3,(H,26,29)(H,27,28)
InChIKeyFLQXXCQULCZOLH-UHFFFAOYSA-N
XLogP4.84
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 166453867
[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl] carbamate
CID 175387528
benzyl N-[2-methoxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]carbamate
CID 14304942
tert-butyl N-[(2S)-1-(2-chloro-4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 51938329
tert-butyl N-[(2S)-1-[2-(ethylamino)-3,4-difluoroanilino]-1-oxopropan-2-yl]carbamate
CID 70920806
tert-butyl N-[1-(2-anilino-4-fluoroanilino)-1-oxopropan-2-yl]carbamate
CID 77456384
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 11592592
tert-butyl N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440786
tert-butyl N-[(2R)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440788
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
tert-butyl N-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]carbamate (CID 166453865) is tert-butyl N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]carbamate is COc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is FLQXXCQULCZOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F7N2O4/c1-9(26-14(29)31-15(2,3)4)13(28)27-11-7-6-10(8-12(11)30-5)16(19,17(20,21)22)18(23,24)25/h6-9H,1-5H3,(H,26,29)(H,27,28).
What are the key properties of tert-butyl N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 462.36 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methoxyanilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 166453865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).