1-(furan-2-ylmethyl)-1-methyl-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea

C12H17F3N2O3 — CID 60595612

IUPAC1-(furan-2-ylmethyl)-1-methyl-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
SMILESCC(COCC(F)(F)F)NC(=O)N(C)Cc1ccco1
InChIInChI=1S/C12H17F3N2O3/c1-9(7-19-8-12(13,14)15)16-11(18)17(2)6-10-4-3-5-20-10/h3-5,9H,6-8H2,1-2H3,(H,16,18)
InChIKeyZDMIBXGPWCVMFR-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.39
Rot. Bonds6

About 1-(furan-2-ylmethyl)-1-methyl-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea

1-(furan-2-ylmethyl)-1-methyl-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea (PubChem CID 60595612) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-1-methyl-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-1-methyl-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
PubChem CID60595612
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name1-(furan-2-ylmethyl)-1-methyl-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
SMILESCC(COCC(F)(F)F)NC(=O)N(C)Cc1ccco1
InChIInChI=1S/C12H17F3N2O3/c1-9(7-19-8-12(13,14)15)16-11(18)17(2)6-10-4-3-5-20-10/h3-5,9H,6-8H2,1-2H3,(H,16,18)
InChIKeyZDMIBXGPWCVMFR-UHFFFAOYSA-N
XLogP2.39
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-Furylmethyl)-1,3,5-triazinane-2-thione
CID 929663
[(Furan-2-yl)methyl]urea
CID 587724
N-Methylfurfurylamine
CID 78492
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 11475093
N1-(2-Furylmethyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 2725444
N-[1-cyclohexyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]furan-2-carboxamide
CID 4591666
1-(Furan-2-carbonyl)imidazolidin-2-one
CID 1266917
1-(Furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 2269367
[(Furan-2-yl)methyl]thiourea
CID 717699
2-cyano-N-((furan-2-yl)methyl)acetamide
CID 304848
fur-2-oyl-Val-N(Et)Gly-NHiPr
CID 2650177
N-[1-(ethylcarbamothioyl)piperidin-4-yl]furan-2-carboxamide
CID 3218525

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-1-methyl-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
The IUPAC name of 1-(furan-2-ylmethyl)-1-methyl-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea (CID 60595612) is 1-(furan-2-ylmethyl)-1-methyl-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-1-methyl-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
The canonical SMILES for 1-(furan-2-ylmethyl)-1-methyl-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea is CC(COCC(F)(F)F)NC(=O)N(C)Cc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethyl)-1-methyl-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
The InChIKey is ZDMIBXGPWCVMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-9(7-19-8-12(13,14)15)16-11(18)17(2)6-10-4-3-5-20-10/h3-5,9H,6-8H2,1-2H3,(H,16,18).
What are the key properties of 1-(furan-2-ylmethyl)-1-methyl-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea?
1-(furan-2-ylmethyl)-1-methyl-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea has a molecular weight of 294.27 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-1-methyl-3-[1-(2,2,2-trifluoroethoxy)propan-2-yl]urea is sourced from PubChem (CID 60595612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).