1-[(3-chloro-2-fluorophenyl)methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea

C13H18ClFN2O2 — CID 75424687

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
SMILESCC(C)[C@@H](CO)NC(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C13H18ClFN2O2/c1-8(2)11(7-18)17-13(19)16-6-9-4-3-5-10(14)12(9)15/h3-5,8,11,18H,6-7H2,1-2H3,(H2,16,17,19)/t11-/m1/s1
InChIKeyISGXVKJRZUEKOF-LLVKDONJSA-N
MW288.75 g/mol
LogP2.30
Rot. Bonds5

About 1-[(3-chloro-2-fluorophenyl)methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea

1-[(3-chloro-2-fluorophenyl)methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea (PubChem CID 75424687) has the molecular formula C13H18ClFN2O2 and a molecular weight of 288.75 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
PubChem CID75424687
Molecular FormulaC13H18ClFN2O2
Molecular Weight288.75 g/mol
Exact Mass288.10
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
SMILESCC(C)[C@@H](CO)NC(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C13H18ClFN2O2/c1-8(2)11(7-18)17-13(19)16-6-9-4-3-5-10(14)12(9)15/h3-5,8,11,18H,6-7H2,1-2H3,(H2,16,17,19)/t11-/m1/s1
InChIKeyISGXVKJRZUEKOF-LLVKDONJSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea (CID 75424687) is 1-[(3-chloro-2-fluorophenyl)methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea is CC(C)[C@@H](CO)NC(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
The InChIKey is ISGXVKJRZUEKOF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18ClFN2O2/c1-8(2)11(7-18)17-13(19)16-6-9-4-3-5-10(14)12(9)15/h3-5,8,11,18H,6-7H2,1-2H3,(H2,16,17,19)/t11-/m1/s1.
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
1-[(3-chloro-2-fluorophenyl)methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea has a molecular weight of 288.75 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea is sourced from PubChem (CID 75424687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).