1-[1-(2,4-difluorophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea

C14H20F2N2O2 — CID 111453811

IUPAC1-[1-(2,4-difluorophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(NC(=O)NC(C)C(C)CO)c1ccc(F)cc1F
InChIInChI=1S/C14H20F2N2O2/c1-8(7-19)9(2)17-14(20)18-10(3)12-5-4-11(15)6-13(12)16/h4-6,8-10,19H,7H2,1-3H3,(H2,17,18,20)
InChIKeyCQRHQOPLRQTOFR-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.34
Rot. Bonds5

About 1-[1-(2,4-difluorophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea

1-[1-(2,4-difluorophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (PubChem CID 111453811) has the molecular formula C14H20F2N2O2 and a molecular weight of 286.32 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
PubChem CID111453811
Molecular FormulaC14H20F2N2O2
Molecular Weight286.32 g/mol
Exact Mass286.15
IUPAC Name1-[1-(2,4-difluorophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(NC(=O)NC(C)C(C)CO)c1ccc(F)cc1F
InChIInChI=1S/C14H20F2N2O2/c1-8(7-19)9(2)17-14(20)18-10(3)12-5-4-11(15)6-13(12)16/h4-6,8-10,19H,7H2,1-3H3,(H2,17,18,20)
InChIKeyCQRHQOPLRQTOFR-UHFFFAOYSA-N
XLogP2.34
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-difluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111452639
N-[1-(2,4-difluorophenyl)ethyl]-2-oxopropanamide
CID 70339940
2-amino-N-[1-(2,4-difluorophenyl)ethyl]-2-ethylbutanamide
CID 79810222
N-[1-(2,4-difluorophenyl)ethyl]-2,4-difluorobenzamide
CID 51150419
2-(tert-butylamino)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 31311994
ethyl N-[1-(2,4-difluorophenyl)ethyl]carbamate
CID 60638339
1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111452646
1-[1-(2,4-difluorophenyl)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924294
N-[1-(2,4-difluorophenyl)ethyl]-2-(4-hydroxyphenyl)acetamide
CID 78806063
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2,3,4-trifluoroanilino)acetamide
CID 31675054
1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 96520021
1-[1-(2,4-difluorophenyl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936421

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (CID 111453811) is 1-[1-(2,4-difluorophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is CC(NC(=O)NC(C)C(C)CO)c1ccc(F)cc1F.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The InChIKey is CQRHQOPLRQTOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2/c1-8(7-19)9(2)17-14(20)18-10(3)12-5-4-11(15)6-13(12)16/h4-6,8-10,19H,7H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-[1-(2,4-difluorophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
1-[1-(2,4-difluorophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea has a molecular weight of 286.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is sourced from PubChem (CID 111453811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).