1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea

C13H18F2N2O — CID 51650211

IUPAC1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)N[C@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2N2O/c1-8(2)7-16-13(18)17-9(3)10-4-5-11(14)12(15)6-10/h4-6,8-9H,7H2,1-3H3,(H2,16,17,18)/t9-/m1/s1
InChIKeyHHZJDDAILCHBMF-SECBINFHSA-N
MW256.30 g/mol
LogP2.98
Rot. Bonds4

About 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea

1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea (PubChem CID 51650211) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea
PubChem CID51650211
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)N[C@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2N2O/c1-8(2)7-16-13(18)17-9(3)10-4-5-11(14)12(15)6-10/h4-6,8-9H,7H2,1-3H3,(H2,16,17,18)/t9-/m1/s1
InChIKeyHHZJDDAILCHBMF-SECBINFHSA-N
XLogP2.98
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111503722
N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide
CID 78778452
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]urea
CID 95587097
N-[1-(3,4-difluorophenyl)ethyl]butanamide
CID 60630405
1-[(2-chlorophenyl)methyl]-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 42924591
2-(tert-butylamino)-N-[1-(3,4-difluorophenyl)ethyl]acetamide
CID 47839633
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylacetamide
CID 112764194
1-(3,5-difluorophenyl)-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 47033191
1-[1-(3,4-difluorophenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 51274117
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 51291188
N-[1-(3,4-difluorophenyl)ethyl]-2-ethylbutanamide
CID 78778244
N-[1-(3,4-difluorophenyl)ethyl]-3-(propan-2-ylamino)propanamide
CID 54924909

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea?
The IUPAC name of 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea (CID 51650211) is 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea?
The canonical SMILES for 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea is CC(C)CNC(=O)N[C@H](C)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea?
The InChIKey is HHZJDDAILCHBMF-SECBINFHSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-8(2)7-16-13(18)17-9(3)10-4-5-11(14)12(15)6-10/h4-6,8-9H,7H2,1-3H3,(H2,16,17,18)/t9-/m1/s1.
What are the key properties of 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea?
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea has a molecular weight of 256.30 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea is sourced from PubChem (CID 51650211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).