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

C13H18ClFN2O2 — CID 111431023

IUPAC1-(2-chloro-4-fluorophenyl)-3-(2-hydroxy-4-methylpentyl)urea
SMILESCC(C)CC(O)CNC(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C13H18ClFN2O2/c1-8(2)5-10(18)7-16-13(19)17-12-4-3-9(15)6-11(12)14/h3-4,6,8,10,18H,5,7H2,1-2H3,(H2,16,17,19)
InChIKeySXBKBUXEIGNMFL-UHFFFAOYSA-N
MW288.75 g/mol
LogP3.01
Rot. Bonds5

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

1-(2-chloro-4-fluorophenyl)-3-(2-hydroxy-4-methylpentyl)urea (PubChem CID 111431023) has the molecular formula C13H18ClFN2O2 and a molecular weight of 288.75 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3-(2-hydroxy-4-methylpentyl)urea.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3-(2-hydroxy-4-methylpentyl)urea
PubChem CID111431023
Molecular FormulaC13H18ClFN2O2
Molecular Weight288.75 g/mol
Exact Mass288.10
IUPAC Name1-(2-chloro-4-fluorophenyl)-3-(2-hydroxy-4-methylpentyl)urea
SMILESCC(C)CC(O)CNC(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C13H18ClFN2O2/c1-8(2)5-10(18)7-16-13(19)17-12-4-3-9(15)6-11(12)14/h3-4,6,8,10,18H,5,7H2,1-2H3,(H2,16,17,19)
InChIKeySXBKBUXEIGNMFL-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-(2-chloro-5-methoxyphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111431527
1-(2-chloro-4-fluorophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 110890476
(2S)-2-chloro-N-(2-chloro-4-fluorophenyl)propanamide
CID 2369653
1-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 75876358
(2R)-2-[(2-chloro-4-fluorophenyl)carbamoylamino]-N-propylpropanamide
CID 51981491
1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111452646
1-(2-chloro-4-fluorophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 47032127
(2R)-2-amino-N-(2-chloro-4-fluorophenyl)-3-methylbutanamide
CID 29080421
4-amino-N-(2-chloro-4-fluorophenyl)-2-methylbutanamide
CID 80542109
4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001200
2-[(2-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63065952
N-(2-chloro-4-fluorophenyl)-2-(4-fluoroanilino)propanamide
CID 51167752

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-(2-hydroxy-4-methylpentyl)urea?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-(2-hydroxy-4-methylpentyl)urea (CID 111431023) is 1-(2-chloro-4-fluorophenyl)-3-(2-hydroxy-4-methylpentyl)urea.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3-(2-hydroxy-4-methylpentyl)urea?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3-(2-hydroxy-4-methylpentyl)urea is CC(C)CC(O)CNC(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3-(2-hydroxy-4-methylpentyl)urea?
The InChIKey is SXBKBUXEIGNMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2/c1-8(2)5-10(18)7-16-13(19)17-12-4-3-9(15)6-11(12)14/h3-4,6,8,10,18H,5,7H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3-(2-hydroxy-4-methylpentyl)urea?
1-(2-chloro-4-fluorophenyl)-3-(2-hydroxy-4-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-(2-chloro-4-fluorophenyl)-3-(2-hydroxy-4-methylpentyl)urea is sourced from PubChem (CID 111431023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).