3,3-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;ethane;3,3,3-trifluoro-1-(5-methylfuran-2-yl)propan-1-amine

C21H35F3N2O2 — CID 142810436

IUPAC3,3-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;ethane;3,3,3-trifluoro-1-(5-methylfuran-2-yl)propan-1-amine
SMILESCC.Cc1ccc(C(N)CC(C)(C)C)o1.Cc1ccc(C(N)CC(F)(F)F)o1
InChIInChI=1S/C11H19NO.C8H10F3NO.C2H6/c1-8-5-6-10(13-8)9(12)7-11(2,3)4;1-5-2-3-7(13-5)6(12)4-8(9,10)11;1-2/h5-6,9H,7,12H2,1-4H3;2-3,6H,4,12H2,1H3;1-2H3
InChIKeyLNXCCOXCORUYDZ-UHFFFAOYSA-N
MW404.52 g/mol
LogP6.59
Rot. Bonds4

About 3,3-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;ethane;3,3,3-trifluoro-1-(5-methylfuran-2-yl)propan-1-amine

3,3-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;ethane;3,3,3-trifluoro-1-(5-methylfuran-2-yl)propan-1-amine (PubChem CID 142810436) has the molecular formula C21H35F3N2O2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 3,3-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;ethane;3,3,3-trifluoro-1-(5-methylfuran-2-yl)propan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;ethane;3,3,3-trifluoro-1-(5-methylfuran-2-yl)propan-1-amine
PubChem CID142810436
Molecular FormulaC21H35F3N2O2
Molecular Weight404.52 g/mol
Exact Mass404.27
IUPAC Name3,3-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;ethane;3,3,3-trifluoro-1-(5-methylfuran-2-yl)propan-1-amine
SMILESCC.Cc1ccc(C(N)CC(C)(C)C)o1.Cc1ccc(C(N)CC(F)(F)F)o1
InChIInChI=1S/C11H19NO.C8H10F3NO.C2H6/c1-8-5-6-10(13-8)9(12)7-11(2,3)4;1-5-2-3-7(13-5)6(12)4-8(9,10)11;1-2/h5-6,9H,7,12H2,1-4H3;2-3,6H,4,12H2,1H3;1-2H3
InChIKeyLNXCCOXCORUYDZ-UHFFFAOYSA-N
XLogP6.59
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.52
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;ethane;3,3,3-trifluoro-1-(5-methylfuran-2-yl)propan-1-amine with MolForge

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Related Compounds

(1S)-4,4,4-trifluoro-1-(5-methylfuran-2-yl)butan-1-amine
CID 171231975
(1R)-4,4,4-trifluoro-1-(5-methylfuran-2-yl)butan-1-amine
CID 171212372
ethane;(1R)-1-(5-methylfuran-2-yl)propan-1-amine
CID 142856729
(1S)-2-fluoro-1-(5-methylfuran-2-yl)ethanamine;hydrochloride
CID 171212357
2-fluoro-2-methyl-1-(5-methylfuran-2-yl)butan-1-amine
CID 143080455
[5-[(1R)-1-amino-3,3,3-trifluoropropyl]furan-2-yl]methanol;hydrochloride
CID 171211482
3-methyl-1-(5-methylfuran-2-yl)pentan-1-amine
CID 114874408
(1R)-3,3,3-trifluoro-1-(5-nitrofuran-2-yl)propan-1-amine
CID 171198348
(3R)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propan-1-ol
CID 130649581
2-ethoxy-1-(5-methylfuran-2-yl)ethanamine
CID 16793106
3-amino-3-(5-methylfuran-2-yl)propanenitrile
CID 55292038
2-(4-iodophenyl)-1-(5-methylfuran-2-yl)ethanamine
CID 115864084

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;ethane;3,3,3-trifluoro-1-(5-methylfuran-2-yl)propan-1-amine?
The IUPAC name of 3,3-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;ethane;3,3,3-trifluoro-1-(5-methylfuran-2-yl)propan-1-amine (CID 142810436) is 3,3-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;ethane;3,3,3-trifluoro-1-(5-methylfuran-2-yl)propan-1-amine.
What is the SMILES notation for 3,3-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;ethane;3,3,3-trifluoro-1-(5-methylfuran-2-yl)propan-1-amine?
The canonical SMILES for 3,3-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;ethane;3,3,3-trifluoro-1-(5-methylfuran-2-yl)propan-1-amine is CC.Cc1ccc(C(N)CC(C)(C)C)o1.Cc1ccc(C(N)CC(F)(F)F)o1.
What is the InChIKey of 3,3-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;ethane;3,3,3-trifluoro-1-(5-methylfuran-2-yl)propan-1-amine?
The InChIKey is LNXCCOXCORUYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.C8H10F3NO.C2H6/c1-8-5-6-10(13-8)9(12)7-11(2,3)4;1-5-2-3-7(13-5)6(12)4-8(9,10)11;1-2/h5-6,9H,7,12H2,1-4H3;2-3,6H,4,12H2,1H3;1-2H3.
What are the key properties of 3,3-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;ethane;3,3,3-trifluoro-1-(5-methylfuran-2-yl)propan-1-amine?
3,3-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;ethane;3,3,3-trifluoro-1-(5-methylfuran-2-yl)propan-1-amine has a molecular weight of 404.52 g/mol, XLogP of 6.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(5-methylfuran-2-yl)butan-1-amine;ethane;3,3,3-trifluoro-1-(5-methylfuran-2-yl)propan-1-amine is sourced from PubChem (CID 142810436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).