1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea

C14H23F3N2O3 — CID 100897904

IUPAC1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
SMILESO=C(NCCCOCC(F)(F)F)N[C@@H]1CCC[C@@H]2OCC[C@H]21
InChIInChI=1S/C14H23F3N2O3/c15-14(16,17)9-21-7-2-6-18-13(20)19-11-3-1-4-12-10(11)5-8-22-12/h10-12H,1-9H2,(H2,18,19,20)/t10-,11+,12-/m0/s1
InChIKeyJFCLUWJNIHQSFX-TUAOUCFPSA-N
MW324.34 g/mol
LogP2.21
Rot. Bonds6

About 1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea

1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea (PubChem CID 100897904) has the molecular formula C14H23F3N2O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea.

Molecular Properties

Compound Name1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
PubChem CID100897904
Molecular FormulaC14H23F3N2O3
Molecular Weight324.34 g/mol
Exact Mass324.17
IUPAC Name1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
SMILESO=C(NCCCOCC(F)(F)F)N[C@@H]1CCC[C@@H]2OCC[C@H]21
InChIInChI=1S/C14H23F3N2O3/c15-14(16,17)9-21-7-2-6-18-13(20)19-11-3-1-4-12-10(11)5-8-22-12/h10-12H,1-9H2,(H2,18,19,20)/t10-,11+,12-/m0/s1
InChIKeyJFCLUWJNIHQSFX-TUAOUCFPSA-N
XLogP2.21
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(cyclopropylmethoxy)propyl]urea
CID 97068596
1-(2-propan-2-ylcyclohexyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
CID 86888627
1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 100894390
1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[[4-(propylamino)phenyl]methyl]urea
CID 129429567
1-[(3-hydroxycyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
CID 111504670
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
CID 111504669
1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-(pyridin-2-ylmethyl)urea
CID 97225989
1-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[(4-methylsulfanylphenyl)methyl]urea
CID 97226923
4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 66240776
2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclopropane-1-carboxamide
CID 78858799
1-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 99830802
2-(3,3,3-trifluoropropylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 64815987

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The IUPAC name of 1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea (CID 100897904) is 1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea.
What is the SMILES notation for 1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The canonical SMILES for 1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea is O=C(NCCCOCC(F)(F)F)N[C@@H]1CCC[C@@H]2OCC[C@H]21.
What is the InChIKey of 1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The InChIKey is JFCLUWJNIHQSFX-TUAOUCFPSA-N. The full InChI is InChI=1S/C14H23F3N2O3/c15-14(16,17)9-21-7-2-6-18-13(20)19-11-3-1-4-12-10(11)5-8-22-12/h10-12H,1-9H2,(H2,18,19,20)/t10-,11+,12-/m0/s1.
What are the key properties of 1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea has a molecular weight of 324.34 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]urea is sourced from PubChem (CID 100897904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).