1-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-2-methylpentyl)urea

C13H18ClFN2O2 — CID 111452669

IUPAC1-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-2-methylpentyl)urea
SMILESCC(O)CC(C)CNC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2O2/c1-8(5-9(2)18)7-16-13(19)17-10-3-4-12(15)11(14)6-10/h3-4,6,8-9,18H,5,7H2,1-2H3,(H2,16,17,19)
InChIKeyMIDIIHIPKILJAH-UHFFFAOYSA-N
MW288.75 g/mol
LogP3.01
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-2-methylpentyl)urea

1-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-2-methylpentyl)urea (PubChem CID 111452669) has the molecular formula C13H18ClFN2O2 and a molecular weight of 288.75 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-2-methylpentyl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-2-methylpentyl)urea
PubChem CID111452669
Molecular FormulaC13H18ClFN2O2
Molecular Weight288.75 g/mol
Exact Mass288.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-2-methylpentyl)urea
SMILESCC(O)CC(C)CNC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2O2/c1-8(5-9(2)18)7-16-13(19)17-10-3-4-12(15)11(14)6-10/h3-4,6,8-9,18H,5,7H2,1-2H3,(H2,16,17,19)
InChIKeyMIDIIHIPKILJAH-UHFFFAOYSA-N
XLogP3.01
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(difluoromethyl)phenyl]-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea
CID 95981533
1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]urea
CID 51944513
1-(4-hydroxy-2-methylpentyl)-3-(3-methylphenyl)urea
CID 111444676
1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)urea
CID 47238015
1-(3-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]urea
CID 111116754
1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea
CID 2951179
1-(2,3-dihydro-1H-inden-5-yl)-3-(4-hydroxy-2-methylpentyl)urea
CID 111452821
1-(4-hydroxy-2-methylpentyl)-3-[3-(1-methoxyethyl)phenyl]urea
CID 111453401
1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)urea
CID 47194731
1-(4-chlorophenyl)-3-(3-hydroxy-2-methylpropyl)urea
CID 61355731
1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3,4-dichlorophenyl)urea
CID 5058213
(2S)-1-(3-chloro-4-fluoroanilino)propan-2-ol
CID 39240659

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-2-methylpentyl)urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-2-methylpentyl)urea (CID 111452669) is 1-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-2-methylpentyl)urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-2-methylpentyl)urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-2-methylpentyl)urea is CC(O)CC(C)CNC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-2-methylpentyl)urea?
The InChIKey is MIDIIHIPKILJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2/c1-8(5-9(2)18)7-16-13(19)17-10-3-4-12(15)11(14)6-10/h3-4,6,8-9,18H,5,7H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-2-methylpentyl)urea?
1-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-2-methylpentyl)urea has a molecular weight of 288.75 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-2-methylpentyl)urea is sourced from PubChem (CID 111452669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).