1-(3,5-difluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutyl)urea

C13H18F2N2O3 — CID 111473970

IUPAC1-(3,5-difluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutyl)urea
SMILESCOc1c(F)cc(NC(=O)NCC(C)CCO)cc1F
InChIInChI=1S/C13H18F2N2O3/c1-8(3-4-18)7-16-13(19)17-9-5-10(14)12(20-2)11(15)6-9/h5-6,8,18H,3-4,7H2,1-2H3,(H2,16,17,19)
InChIKeyXUMJZADCNKEHOL-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.11
Rot. Bonds6

About 1-(3,5-difluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutyl)urea

1-(3,5-difluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutyl)urea (PubChem CID 111473970) has the molecular formula C13H18F2N2O3 and a molecular weight of 288.29 g/mol. Its IUPAC name is 1-(3,5-difluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutyl)urea.

Molecular Properties

Compound Name1-(3,5-difluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutyl)urea
PubChem CID111473970
Molecular FormulaC13H18F2N2O3
Molecular Weight288.29 g/mol
Exact Mass288.13
IUPAC Name1-(3,5-difluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutyl)urea
SMILESCOc1c(F)cc(NC(=O)NCC(C)CCO)cc1F
InChIInChI=1S/C13H18F2N2O3/c1-8(3-4-18)7-16-13(19)17-9-5-10(14)12(20-2)11(15)6-9/h5-6,8,18H,3-4,7H2,1-2H3,(H2,16,17,19)
InChIKeyXUMJZADCNKEHOL-UHFFFAOYSA-N
XLogP2.11
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-cyano-4-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111474619
1-[3-(difluoromethoxy)phenyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111473727
1-[4-(3-fluorophenoxy)phenyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111473971
1-(4-ethylphenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473009
1-[3-[(3-fluorophenyl)methoxy]phenyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111473952
1-(4-hydroxy-2-methylbutyl)-3-(4-phenylphenyl)urea
CID 111472820
1-(3,5-difluoro-4-methoxyphenyl)-3-(4-phenylbutan-2-yl)urea
CID 60543351
1-(4-hydroxy-2-methylbutyl)-3-[4-(3-methylbutoxy)phenyl]urea
CID 111521334
1-(3-bromo-4-chlorophenyl)-3-[(2R)-4-hydroxy-2-methylbutyl]urea
CID 97320276
1-(3,5-difluoro-4-methoxyphenyl)-3-(4-hydroxyphenyl)urea
CID 99787005
3-(3,5-difluoro-4-methoxyphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431465
1-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111508273

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutyl)urea?
The IUPAC name of 1-(3,5-difluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutyl)urea (CID 111473970) is 1-(3,5-difluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutyl)urea.
What is the SMILES notation for 1-(3,5-difluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutyl)urea?
The canonical SMILES for 1-(3,5-difluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutyl)urea is COc1c(F)cc(NC(=O)NCC(C)CCO)cc1F.
What is the InChIKey of 1-(3,5-difluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutyl)urea?
The InChIKey is XUMJZADCNKEHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3/c1-8(3-4-18)7-16-13(19)17-9-5-10(14)12(20-2)11(15)6-9/h5-6,8,18H,3-4,7H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(3,5-difluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutyl)urea?
1-(3,5-difluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutyl)urea has a molecular weight of 288.29 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutyl)urea is sourced from PubChem (CID 111473970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).