tert-butyl N-[4-(6,6,6-trifluorohexan-2-ylamino)butan-2-yl]carbamate

C15H29F3N2O2 — CID 104925089

IUPACtert-butyl N-[4-(6,6,6-trifluorohexan-2-ylamino)butan-2-yl]carbamate
SMILESCC(CCCC(F)(F)F)NCCC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H29F3N2O2/c1-11(7-6-9-15(16,17)18)19-10-8-12(2)20-13(21)22-14(3,4)5/h11-12,19H,6-10H2,1-5H3,(H,20,21)
InChIKeyNEHNCWKQDRSQMZ-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.00
Rot. Bonds8

About tert-butyl N-[4-(6,6,6-trifluorohexan-2-ylamino)butan-2-yl]carbamate

tert-butyl N-[4-(6,6,6-trifluorohexan-2-ylamino)butan-2-yl]carbamate (PubChem CID 104925089) has the molecular formula C15H29F3N2O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is tert-butyl N-[4-(6,6,6-trifluorohexan-2-ylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(6,6,6-trifluorohexan-2-ylamino)butan-2-yl]carbamate
PubChem CID104925089
Molecular FormulaC15H29F3N2O2
Molecular Weight326.40 g/mol
Exact Mass326.22
IUPAC Nametert-butyl N-[4-(6,6,6-trifluorohexan-2-ylamino)butan-2-yl]carbamate
SMILESCC(CCCC(F)(F)F)NCCC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H29F3N2O2/c1-11(7-6-9-15(16,17)18)19-10-8-12(2)20-13(21)22-14(3,4)5/h11-12,19H,6-10H2,1-5H3,(H,20,21)
InChIKeyNEHNCWKQDRSQMZ-UHFFFAOYSA-N
XLogP4.00
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-(4-methylpentan-2-ylamino)butan-2-yl]carbamate
CID 103901742
tert-butyl N-[2-(6,6,6-trifluorohexan-2-ylamino)propyl]carbamate
CID 107248523
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propanoic acid
CID 107247028
tert-butyl N-[2-(3,3,3-trifluoropropylamino)propyl]carbamate
CID 103389896
6,6,6-trifluoro-N-(3,3,3-trifluoropropyl)hexan-2-amine
CID 116534777
tert-butyl N-[4-(2-methylpentan-3-ylamino)butan-2-yl]carbamate
CID 103901727
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
tert-butyl N-[4-(heptan-3-ylamino)butan-2-yl]carbamate
CID 103901691
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate
CID 130174309
tert-butyl N-(5,5,5-trifluoro-1-hydroxypentan-2-yl)carbamate
CID 86710332
tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride
CID 167718807
tert-butyl N-[4-[1-(2-fluoro-4-hydroxyphenyl)ethylamino]butan-2-yl]carbamate
CID 107715517

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(6,6,6-trifluorohexan-2-ylamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(6,6,6-trifluorohexan-2-ylamino)butan-2-yl]carbamate (CID 104925089) is tert-butyl N-[4-(6,6,6-trifluorohexan-2-ylamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(6,6,6-trifluorohexan-2-ylamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(6,6,6-trifluorohexan-2-ylamino)butan-2-yl]carbamate is CC(CCCC(F)(F)F)NCCC(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(6,6,6-trifluorohexan-2-ylamino)butan-2-yl]carbamate?
The InChIKey is NEHNCWKQDRSQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N2O2/c1-11(7-6-9-15(16,17)18)19-10-8-12(2)20-13(21)22-14(3,4)5/h11-12,19H,6-10H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl N-[4-(6,6,6-trifluorohexan-2-ylamino)butan-2-yl]carbamate?
tert-butyl N-[4-(6,6,6-trifluorohexan-2-ylamino)butan-2-yl]carbamate has a molecular weight of 326.40 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(6,6,6-trifluorohexan-2-ylamino)butan-2-yl]carbamate is sourced from PubChem (CID 104925089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).