1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea

C12H16F2N2O2 — CID 111452639

IUPAC1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(CO)C(C)NC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C12H16F2N2O2/c1-7(6-17)8(2)15-12(18)16-11-5-9(13)3-4-10(11)14/h3-5,7-8,17H,6H2,1-2H3,(H2,15,16,18)
InChIKeyLDGZAERLEJVRNG-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.10
Rot. Bonds4

About 1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea

1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea (PubChem CID 111452639) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
PubChem CID111452639
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(CO)C(C)NC(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C12H16F2N2O2/c1-7(6-17)8(2)15-12(18)16-11-5-9(13)3-4-10(11)14/h3-5,7-8,17H,6H2,1-2H3,(H2,15,16,18)
InChIKeyLDGZAERLEJVRNG-UHFFFAOYSA-N
XLogP2.10
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111452646
1-(2,5-difluorophenyl)-3-pentan-3-ylurea
CID 47132779
(2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61182472
1-[1-(2,4-difluorophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111453811
1-(4-chloro-2-methylphenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111452596
1-(4-amino-3-methylbutan-2-yl)-3-(2,4-difluorophenyl)urea
CID 113485155
1-(2,5-difluorophenyl)-3-(3-hydroxybutyl)urea
CID 111336755
1-(3-bromo-5-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111476035
1-(2,4-difluorophenyl)-3-(4-hydroxybutan-2-yl)urea
CID 78998254
1-(2,5-difluorophenyl)-3-[(E)-3-methylbut-1-enyl]urea
CID 108911187
4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61185795
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]urea
CID 96508128

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea (CID 111452639) is 1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea is CC(CO)C(C)NC(=O)Nc1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The InChIKey is LDGZAERLEJVRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c1-7(6-17)8(2)15-12(18)16-11-5-9(13)3-4-10(11)14/h3-5,7-8,17H,6H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea?
1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea has a molecular weight of 258.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea is sourced from PubChem (CID 111452639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).