1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-methoxyphenyl)urea

C16H16F2N2O2 — CID 27869518

IUPAC1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)N[C@@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C16H16F2N2O2/c1-10(11-7-8-12(17)13(18)9-11)19-16(21)20-14-5-3-4-6-15(14)22-2/h3-10H,1-2H3,(H2,19,20,21)/t10-/m0/s1
InChIKeyRWZBXCUBCFKACD-JTQLQIEISA-N
MW306.31 g/mol
LogP3.86
Rot. Bonds4

About 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-methoxyphenyl)urea

1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-methoxyphenyl)urea (PubChem CID 27869518) has the molecular formula C16H16F2N2O2 and a molecular weight of 306.31 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-methoxyphenyl)urea
PubChem CID27869518
Molecular FormulaC16H16F2N2O2
Molecular Weight306.31 g/mol
Exact Mass306.12
IUPAC Name1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)N[C@@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C16H16F2N2O2/c1-10(11-7-8-12(17)13(18)9-11)19-16(21)20-14-5-3-4-6-15(14)22-2/h3-10H,1-2H3,(H2,19,20,21)/t10-/m0/s1
InChIKeyRWZBXCUBCFKACD-JTQLQIEISA-N
XLogP3.86
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(3-chlorophenyl)ethyl]-3-(2-methoxyphenyl)urea
CID 51168567
1-(2-methoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108866531
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyphenyl)urea
CID 133204349
1-(2-methoxyphenyl)-3-propan-2-ylurea
CID 19167870
1-(5-chloro-2-methoxyphenyl)-3-(1-phenylethyl)urea
CID 23931434
1-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(2-methoxyphenyl)urea
CID 95979768
1-[1-(3,4-difluorophenyl)ethyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]urea
CID 60612250
1-(2-methoxyphenyl)-3-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]urea
CID 100747805
1-(3,5-difluorophenyl)-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 47033191
1-[3-(difluoromethoxy)phenyl]-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 47039459
1-[1-(3,4-difluorophenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 51274117
1-(2,5-dimethoxyphenyl)-3-[(1S)-1-phenylethyl]urea
CID 40636303

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-methoxyphenyl)urea (CID 27869518) is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)N[C@@H](C)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-methoxyphenyl)urea?
The InChIKey is RWZBXCUBCFKACD-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16F2N2O2/c1-10(11-7-8-12(17)13(18)9-11)19-16(21)20-14-5-3-4-6-15(14)22-2/h3-10H,1-2H3,(H2,19,20,21)/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-methoxyphenyl)urea?
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-methoxyphenyl)urea has a molecular weight of 306.31 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 27869518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).