1-(2,2-difluoroethyl)-1-(2-methoxyethyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea

C13H21F5N2O2 — CID 95572608

IUPAC1-(2,2-difluoroethyl)-1-(2-methoxyethyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea
SMILESCOCCN(CC(F)F)C(=O)N[C@@H]1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C13H21F5N2O2/c1-22-6-5-20(8-11(14)15)12(21)19-10-4-2-3-9(7-10)13(16,17)18/h9-11H,2-8H2,1H3,(H,19,21)/t9-,10-/m1/s1
InChIKeyUHDSJPFJBUQWMA-NXEZZACHSA-N
MW332.31 g/mol
LogP3.03
Rot. Bonds6

About 1-(2,2-difluoroethyl)-1-(2-methoxyethyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea

1-(2,2-difluoroethyl)-1-(2-methoxyethyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 95572608) has the molecular formula C13H21F5N2O2 and a molecular weight of 332.31 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-1-(2-methoxyethyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-1-(2-methoxyethyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea
PubChem CID95572608
Molecular FormulaC13H21F5N2O2
Molecular Weight332.31 g/mol
Exact Mass332.15
IUPAC Name1-(2,2-difluoroethyl)-1-(2-methoxyethyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea
SMILESCOCCN(CC(F)F)C(=O)N[C@@H]1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C13H21F5N2O2/c1-22-6-5-20(8-11(14)15)12(21)19-10-4-2-3-9(7-10)13(16,17)18/h9-11H,2-8H2,1H3,(H,19,21)/t9-,10-/m1/s1
InChIKeyUHDSJPFJBUQWMA-NXEZZACHSA-N
XLogP3.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2,2-difluoroethyl)-1-(2-methoxyethyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea with MolForge

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Related Compounds

2-[cyclobutylcarbamoyl(2-methoxyethyl)amino]acetic acid
CID 79269687
(2S)-2-methyl-N-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]butanamide
CID 100835824
2-[cycloheptylcarbamoyl(2-methoxyethyl)amino]acetic acid
CID 79271342
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107491018
2-amino-3,3-dimethyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide
CID 76887112
ethyl 2-[[3-(trifluoromethyl)cyclohexyl]amino]propanoate
CID 64760017
3-(ethylamino)-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]propanamide
CID 62852011
methyl (2R,3R)-3-hydroxy-2-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]butanoate
CID 99834927
N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]cyclobutanecarboxamide
CID 94606396
3-cyclobutyl-1-(1-cyclopropylethyl)-1-(2-methoxyethyl)urea
CID 115642256
4-amino-3-methyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide
CID 81076103
4-methoxy-2-methyl-1-[[3-(trifluoromethyl)cyclohexyl]amino]butan-2-ol
CID 102609647

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-1-(2-methoxyethyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-(2,2-difluoroethyl)-1-(2-methoxyethyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea (CID 95572608) is 1-(2,2-difluoroethyl)-1-(2-methoxyethyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-(2,2-difluoroethyl)-1-(2-methoxyethyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-(2,2-difluoroethyl)-1-(2-methoxyethyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea is COCCN(CC(F)F)C(=O)N[C@@H]1CCC[C@@H](C(F)(F)F)C1.
What is the InChIKey of 1-(2,2-difluoroethyl)-1-(2-methoxyethyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is UHDSJPFJBUQWMA-NXEZZACHSA-N. The full InChI is InChI=1S/C13H21F5N2O2/c1-22-6-5-20(8-11(14)15)12(21)19-10-4-2-3-9(7-10)13(16,17)18/h9-11H,2-8H2,1H3,(H,19,21)/t9-,10-/m1/s1.
What are the key properties of 1-(2,2-difluoroethyl)-1-(2-methoxyethyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea?
1-(2,2-difluoroethyl)-1-(2-methoxyethyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 332.31 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-1-(2-methoxyethyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 95572608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).