1-(3,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)urea

C13H18F2N2O — CID 3763326

IUPAC1-(3,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)urea
SMILESCC(NC(=O)Nc1ccc(F)c(F)c1)C(C)(C)C
InChIInChI=1S/C13H18F2N2O/c1-8(13(2,3)4)16-12(18)17-9-5-6-10(14)11(15)7-9/h5-8H,1-4H3,(H2,16,17,18)
InChIKeyJJOQMPXGOJRSRJ-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.52
Rot. Bonds2

About 1-(3,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)urea

1-(3,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)urea (PubChem CID 3763326) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)urea
PubChem CID3763326
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-(3,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)urea
SMILESCC(NC(=O)Nc1ccc(F)c(F)c1)C(C)(C)C
InChIInChI=1S/C13H18F2N2O/c1-8(13(2,3)4)16-12(18)17-9-5-6-10(14)11(15)7-9/h5-8H,1-4H3,(H2,16,17,18)
InChIKeyJJOQMPXGOJRSRJ-UHFFFAOYSA-N
XLogP3.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-tert-butyl-3-(3,4-difluorophenyl)urea
CID 78786872
5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-hydroxybenzoic acid
CID 104829215
N,N'-bis(3,4-difluorophenyl)-2,2-dimethylpropanediamide
CID 108970184
1-(3,4-difluorophenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
CID 111442910
2-[4-(3,3-dimethylbutan-2-ylcarbamoylamino)phenyl]acetic acid
CID 104829403
(2R)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927550
(2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61190553
N-(3,4-difluorophenyl)-N'-propan-2-ylpropanediamide
CID 108940959
2-[(3,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791504
(2S)-2-(carbamoylamino)-N-(3,4-difluorophenyl)-3-methylbutanamide
CID 9210236
4-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]-2-fluorobenzamide
CID 102561077
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)urea (CID 3763326) is 1-(3,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)urea is CC(NC(=O)Nc1ccc(F)c(F)c1)C(C)(C)C.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)urea?
The InChIKey is JJOQMPXGOJRSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-8(13(2,3)4)16-12(18)17-9-5-6-10(14)11(15)7-9/h5-8H,1-4H3,(H2,16,17,18).
What are the key properties of 1-(3,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)urea?
1-(3,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)urea has a molecular weight of 256.30 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)urea is sourced from PubChem (CID 3763326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).