1-[(1R)-1-(3-chloro-4-fluorophenyl)-1-phenylethyl]-1,3-dimethylurea

C17H18ClFN2O — CID 102087619

IUPAC1-[(1R)-1-(3-chloro-4-fluorophenyl)-1-phenylethyl]-1,3-dimethylurea
SMILESCNC(=O)N(C)[C@](C)(c1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H18ClFN2O/c1-17(21(3)16(22)20-2,12-7-5-4-6-8-12)13-9-10-15(19)14(18)11-13/h4-11H,1-3H3,(H,20,22)/t17-/m1/s1
InChIKeyHXOJMNUTELZHSR-QGZVFWFLSA-N
MW320.80 g/mol
LogP4.01
Rot. Bonds3

About 1-[(1R)-1-(3-chloro-4-fluorophenyl)-1-phenylethyl]-1,3-dimethylurea

1-[(1R)-1-(3-chloro-4-fluorophenyl)-1-phenylethyl]-1,3-dimethylurea (PubChem CID 102087619) has the molecular formula C17H18ClFN2O and a molecular weight of 320.80 g/mol. Its IUPAC name is 1-[(1R)-1-(3-chloro-4-fluorophenyl)-1-phenylethyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[(1R)-1-(3-chloro-4-fluorophenyl)-1-phenylethyl]-1,3-dimethylurea
PubChem CID102087619
Molecular FormulaC17H18ClFN2O
Molecular Weight320.80 g/mol
Exact Mass320.11
IUPAC Name1-[(1R)-1-(3-chloro-4-fluorophenyl)-1-phenylethyl]-1,3-dimethylurea
SMILESCNC(=O)N(C)[C@](C)(c1ccccc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H18ClFN2O/c1-17(21(3)16(22)20-2,12-7-5-4-6-8-12)13-9-10-15(19)14(18)11-13/h4-11H,1-3H3,(H,20,22)/t17-/m1/s1
InChIKeyHXOJMNUTELZHSR-QGZVFWFLSA-N
XLogP4.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-chloro-4-fluorophenyl)-1-phenylethyl]-1,3-dimethylurea?
The IUPAC name of 1-[(1R)-1-(3-chloro-4-fluorophenyl)-1-phenylethyl]-1,3-dimethylurea (CID 102087619) is 1-[(1R)-1-(3-chloro-4-fluorophenyl)-1-phenylethyl]-1,3-dimethylurea.
What is the SMILES notation for 1-[(1R)-1-(3-chloro-4-fluorophenyl)-1-phenylethyl]-1,3-dimethylurea?
The canonical SMILES for 1-[(1R)-1-(3-chloro-4-fluorophenyl)-1-phenylethyl]-1,3-dimethylurea is CNC(=O)N(C)[C@](C)(c1ccccc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(1R)-1-(3-chloro-4-fluorophenyl)-1-phenylethyl]-1,3-dimethylurea?
The InChIKey is HXOJMNUTELZHSR-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18ClFN2O/c1-17(21(3)16(22)20-2,12-7-5-4-6-8-12)13-9-10-15(19)14(18)11-13/h4-11H,1-3H3,(H,20,22)/t17-/m1/s1.
What are the key properties of 1-[(1R)-1-(3-chloro-4-fluorophenyl)-1-phenylethyl]-1,3-dimethylurea?
1-[(1R)-1-(3-chloro-4-fluorophenyl)-1-phenylethyl]-1,3-dimethylurea has a molecular weight of 320.80 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-chloro-4-fluorophenyl)-1-phenylethyl]-1,3-dimethylurea is sourced from PubChem (CID 102087619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).