1-(2,2-difluoroethyl)-3-[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]urea

C13H16F2N2O2 — CID 86807127

IUPAC1-(2,2-difluoroethyl)-3-[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]urea
SMILESCc1cccc2c1OCC[C@@H]2NC(=O)NCC(F)F
InChIInChI=1S/C13H16F2N2O2/c1-8-3-2-4-9-10(5-6-19-12(8)9)17-13(18)16-7-11(14)15/h2-4,10-11H,5-7H2,1H3,(H2,16,17,18)/t10-/m0/s1
InChIKeyJXFHRTRLQLNTCW-JTQLQIEISA-N
MW270.28 g/mol
LogP2.38
Rot. Bonds3

About 1-(2,2-difluoroethyl)-3-[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]urea

1-(2,2-difluoroethyl)-3-[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]urea (PubChem CID 86807127) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]urea.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]urea
PubChem CID86807127
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name1-(2,2-difluoroethyl)-3-[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]urea
SMILESCc1cccc2c1OCC[C@@H]2NC(=O)NCC(F)F
InChIInChI=1S/C13H16F2N2O2/c1-8-3-2-4-9-10(5-6-19-12(8)9)17-13(18)16-7-11(14)15/h2-4,10-11H,5-7H2,1H3,(H2,16,17,18)/t10-/m0/s1
InChIKeyJXFHRTRLQLNTCW-JTQLQIEISA-N
XLogP2.38
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]urea?
The IUPAC name of 1-(2,2-difluoroethyl)-3-[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]urea (CID 86807127) is 1-(2,2-difluoroethyl)-3-[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]urea.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]urea?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]urea is Cc1cccc2c1OCC[C@@H]2NC(=O)NCC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]urea?
The InChIKey is JXFHRTRLQLNTCW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-8-3-2-4-9-10(5-6-19-12(8)9)17-13(18)16-7-11(14)15/h2-4,10-11H,5-7H2,1H3,(H2,16,17,18)/t10-/m0/s1.
What are the key properties of 1-(2,2-difluoroethyl)-3-[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]urea?
1-(2,2-difluoroethyl)-3-[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]urea has a molecular weight of 270.28 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]urea is sourced from PubChem (CID 86807127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).