2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(furan-2-ylmethylamino)ethyl]propanamide

C12H17Cl3N2O2 — CID 822552

IUPAC2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(furan-2-ylmethylamino)ethyl]propanamide
SMILESCC(C)(C)C(=O)NC(NCc1ccco1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H17Cl3N2O2/c1-11(2,3)10(18)17-9(12(13,14)15)16-7-8-5-4-6-19-8/h4-6,9,16H,7H2,1-3H3,(H,17,18)
InChIKeyMIRNJQYHVSDJIC-UHFFFAOYSA-N
MW327.64 g/mol
LogP3.23
Rot. Bonds4

About 2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(furan-2-ylmethylamino)ethyl]propanamide

2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(furan-2-ylmethylamino)ethyl]propanamide (PubChem CID 822552) has the molecular formula C12H17Cl3N2O2 and a molecular weight of 327.64 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(furan-2-ylmethylamino)ethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(furan-2-ylmethylamino)ethyl]propanamide
PubChem CID822552
Molecular FormulaC12H17Cl3N2O2
Molecular Weight327.64 g/mol
Exact Mass326.04
IUPAC Name2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(furan-2-ylmethylamino)ethyl]propanamide
SMILESCC(C)(C)C(=O)NC(NCc1ccco1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H17Cl3N2O2/c1-11(2,3)10(18)17-9(12(13,14)15)16-7-8-5-4-6-19-8/h4-6,9,16H,7H2,1-3H3,(H,17,18)
InChIKeyMIRNJQYHVSDJIC-UHFFFAOYSA-N
XLogP3.23
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.64
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2,2,2-trichloro-1-(furan-2-ylmethylamino)ethyl]benzamide
CID 4739398
2-phenyl-N-[2,2,2-trichloro-1-(furan-2-ylmethylamino)ethyl]acetamide
CID 2850217
2-phenyl-N-[(1R)-2,2,2-trichloro-1-(furan-2-ylmethylamino)ethyl]acetamide
CID 1099711
(2S)-2-(2,2-dimethylpropanoylamino)-N-(furan-2-ylmethyl)-4-methylpentanamide
CID 110351223
N-(furan-2-ylmethylcarbamothioyl)-2,2-dimethylpropanamide
CID 17100622
tert-butyl (2R)-2-(furan-2-ylmethylamino)propanoate
CID 103773961
3-(furan-2-ylmethylamino)-N-propan-2-ylbutanamide
CID 115655784
2-(furan-2-ylmethylamino)-N-phenylpropanamide
CID 43083282
1-(furan-2-ylmethyl)-3-propan-2-ylurea
CID 819269
N-(furan-2-ylmethyl)-2,2-dimethylpentan-3-amine;hydrochloride
CID 115616067
N'-(furan-2-ylmethyl)-2,2-dimethyl-N-phenylpropanediamide
CID 108961384
2-(ethylamino)-N-(furan-2-ylmethyl)-2-methylpropanamide
CID 62831893

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(furan-2-ylmethylamino)ethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(furan-2-ylmethylamino)ethyl]propanamide (CID 822552) is 2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(furan-2-ylmethylamino)ethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(furan-2-ylmethylamino)ethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(furan-2-ylmethylamino)ethyl]propanamide is CC(C)(C)C(=O)NC(NCc1ccco1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(furan-2-ylmethylamino)ethyl]propanamide?
The InChIKey is MIRNJQYHVSDJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl3N2O2/c1-11(2,3)10(18)17-9(12(13,14)15)16-7-8-5-4-6-19-8/h4-6,9,16H,7H2,1-3H3,(H,17,18).
What are the key properties of 2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(furan-2-ylmethylamino)ethyl]propanamide?
2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(furan-2-ylmethylamino)ethyl]propanamide has a molecular weight of 327.64 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(furan-2-ylmethylamino)ethyl]propanamide is sourced from PubChem (CID 822552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).