[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]urea

C11H10F6N2O — CID 118753386

IUPAC[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]urea
SMILESC[C@@H](NC(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10F6N2O/c1-5(19-9(18)20)6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-5H,1H3,(H3,18,19,20)/t5-/m1/s1
InChIKeyPCUOQUPZBXXPMO-RXMQYKEDSA-N
MW300.20 g/mol
LogP3.45
Rot. Bonds2

About [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]urea

[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 118753386) has the molecular formula C11H10F6N2O and a molecular weight of 300.20 g/mol. Its IUPAC name is [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]urea
PubChem CID118753386
Molecular FormulaC11H10F6N2O
Molecular Weight300.20 g/mol
Exact Mass300.07
IUPAC Name[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]urea
SMILESC[C@@H](NC(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10F6N2O/c1-5(19-9(18)20)6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-5H,1H3,(H3,18,19,20)/t5-/m1/s1
InChIKeyPCUOQUPZBXXPMO-RXMQYKEDSA-N
XLogP3.45
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]urea (CID 118753386) is [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]urea is C[C@@H](NC(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is PCUOQUPZBXXPMO-RXMQYKEDSA-N. The full InChI is InChI=1S/C11H10F6N2O/c1-5(19-9(18)20)6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-5H,1H3,(H3,18,19,20)/t5-/m1/s1.
What are the key properties of [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]urea?
[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 300.20 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 118753386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).