3-[(3,4-difluorophenyl)methyl]-1,1-diethylurea

C12H16F2N2O — CID 115593148

IUPAC3-[(3,4-difluorophenyl)methyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C12H16F2N2O/c1-3-16(4-2)12(17)15-8-9-5-6-10(13)11(14)7-9/h5-7H,3-4,8H2,1-2H3,(H,15,17)
InChIKeyRMTLWLXUIPCKRH-UHFFFAOYSA-N
MW242.27 g/mol
LogP2.52
Rot. Bonds4

About 3-[(3,4-difluorophenyl)methyl]-1,1-diethylurea

3-[(3,4-difluorophenyl)methyl]-1,1-diethylurea (PubChem CID 115593148) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-1,1-diethylurea
PubChem CID115593148
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name3-[(3,4-difluorophenyl)methyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C12H16F2N2O/c1-3-16(4-2)12(17)15-8-9-5-6-10(13)11(14)7-9/h5-7H,3-4,8H2,1-2H3,(H,15,17)
InChIKeyRMTLWLXUIPCKRH-UHFFFAOYSA-N
XLogP2.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,1-diethyl-3-[(4-fluorophenyl)methyl]urea
CID 3851579
N,N'-bis[(3,4-difluorophenyl)methyl]oxamide
CID 126500404
3-[(3-chloro-4-fluorophenyl)methylcarbamoyl-ethylamino]propanoic acid
CID 62533788
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
3-[(2,4-difluorophenyl)methyl]-1,1-diethylurea
CID 115598131
1,1-diethyl-3-[(4-methoxyphenyl)methyl]urea
CID 2988168
3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-1-[(3-fluorophenyl)methyl]urea
CID 60605391
ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate
CID 110474199
(2R)-2-amino-N-[(3,4-difluorophenyl)methyl]propanamide
CID 78973210
N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide
CID 110781014
3-[(4-bromo-3-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1-propylurea
CID 110910356
3-[(1,2-dimethylindol-5-yl)methyl]-1,1-diethylurea
CID 110427865

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-1,1-diethylurea?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-1,1-diethylurea (CID 115593148) is 3-[(3,4-difluorophenyl)methyl]-1,1-diethylurea.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-1,1-diethylurea?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-1,1-diethylurea is CCN(CC)C(=O)NCc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-1,1-diethylurea?
The InChIKey is RMTLWLXUIPCKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-3-16(4-2)12(17)15-8-9-5-6-10(13)11(14)7-9/h5-7H,3-4,8H2,1-2H3,(H,15,17).
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-1,1-diethylurea?
3-[(3,4-difluorophenyl)methyl]-1,1-diethylurea has a molecular weight of 242.27 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-1,1-diethylurea is sourced from PubChem (CID 115593148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).