1-(3-Chloro-4-fluorophenyl)-3-(2-hydroxy-3-methylbutyl)urea

C12H16ClFN2O2 — CID 72040704

IUPAC1-(3-chloro-4-fluorophenyl)-3-(2-hydroxy-3-methylbutyl)urea
SMILESCC(C)C(CNC(=O)NC1=CC(=C(C=C1)F)Cl)O
InChIInChI=1S/C12H16ClFN2O2/c1-7(2)11(17)6-15-12(18)16-8-3-4-10(14)9(13)5-8/h3-5,7,11,17H,6H2,1-2H3,(H2,15,16,18)
InChIKeyBMRPJWNQWWXBOC-UHFFFAOYSA-N
MW274.72 g/mol
LogP3.30
Rot. Bonds4

About 1-(3-Chloro-4-fluorophenyl)-3-(2-hydroxy-3-methylbutyl)urea

1-(3-Chloro-4-fluorophenyl)-3-(2-hydroxy-3-methylbutyl)urea (PubChem CID 72040704) has the molecular formula C12H16ClFN2O2 and a molecular weight of 274.72 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(2-hydroxy-3-methylbutyl)urea.

Molecular Properties

Compound Name1-(3-Chloro-4-fluorophenyl)-3-(2-hydroxy-3-methylbutyl)urea
PubChem CID72040704
Molecular FormulaC12H16ClFN2O2
Molecular Weight274.72 g/mol
Exact Mass274.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(2-hydroxy-3-methylbutyl)urea
SMILESCC(C)C(CNC(=O)NC1=CC(=C(C=C1)F)Cl)O
InChIInChI=1S/C12H16ClFN2O2/c1-7(2)11(17)6-15-12(18)16-8-3-4-10(14)9(13)5-8/h3-5,7,11,17H,6H2,1-2H3,(H2,15,16,18)
InChIKeyBMRPJWNQWWXBOC-UHFFFAOYSA-N
XLogP3.30
TPSA61.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity279

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-Dichlorophenyl)-3-(2-hydroxy-2-methylpropyl)urea
CID 947067
1-(4-Chlorophenyl)-3-(2-hydroxyethyl)urea
CID 2235745
1-(3-Chloro-phenyl)-3-(4-hydroxy-decyl)-urea
CID 11255879
1-(4-Chlorophenyl)-3-(3-hydroxypropyl)urea
CID 187660
N-(sec-butyl)-N'-(3-chloro-4-fluorophenyl)urea
CID 2951179
1-(3-Chloro-4-fluorophenyl)-3-pentan-3-ylurea
CID 6470377
3-(5-Chloro-2-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 340904
1-(3-Chloro-4-fluorophenyl)-3-(2-methylpropyl)urea
CID 6466383
Pentyl-carbamic acid 2-[3-(3-chloro-phenyl)-ureido]-ethyl ester
CID 11484242
1-(3-Chlorophenyl)-3-hexylurea
CID 3621310
1-(4-Chlorophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 853712
3-(3-Chloro-4-fluorophenyl)-1-(oxolan-3-ylmethyl)-1-propylurea
CID 91915426

Frequently Asked Questions

What is the IUPAC name of 1-(3-Chloro-4-fluorophenyl)-3-(2-hydroxy-3-methylbutyl)urea?
The IUPAC name of 1-(3-Chloro-4-fluorophenyl)-3-(2-hydroxy-3-methylbutyl)urea (CID 72040704) is 1-(3-chloro-4-fluorophenyl)-3-(2-hydroxy-3-methylbutyl)urea.
What is the SMILES notation for 1-(3-Chloro-4-fluorophenyl)-3-(2-hydroxy-3-methylbutyl)urea?
The canonical SMILES for 1-(3-Chloro-4-fluorophenyl)-3-(2-hydroxy-3-methylbutyl)urea is CC(C)C(CNC(=O)NC1=CC(=C(C=C1)F)Cl)O.
What is the InChIKey of 1-(3-Chloro-4-fluorophenyl)-3-(2-hydroxy-3-methylbutyl)urea?
The InChIKey is BMRPJWNQWWXBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2/c1-7(2)11(17)6-15-12(18)16-8-3-4-10(14)9(13)5-8/h3-5,7,11,17H,6H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-(3-Chloro-4-fluorophenyl)-3-(2-hydroxy-3-methylbutyl)urea?
1-(3-Chloro-4-fluorophenyl)-3-(2-hydroxy-3-methylbutyl)urea has a molecular weight of 274.72 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-Chloro-4-fluorophenyl)-3-(2-hydroxy-3-methylbutyl)urea is sourced from PubChem (CID 72040704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).