1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-methylurea;molecular hydrogen

C13H16F6N2O — CID 162075104

IUPAC1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-methylurea;molecular hydrogen
SMILESCNC(=O)NC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.[H][H].[H][H]
InChIInChI=1S/C13H12F6N2O.2H2/c1-20-10(22)21-11(2-3-11)7-4-8(12(14,15)16)6-9(5-7)13(17,18)19;;/h4-6H,2-3H2,1H3,(H2,20,21,22);2*1H
InChIKeyZBPJFJXGIJBACC-UHFFFAOYSA-N
MW330.27 g/mol
LogP4.13
Rot. Bonds2

About 1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-methylurea;molecular hydrogen

1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-methylurea;molecular hydrogen (PubChem CID 162075104) has the molecular formula C13H16F6N2O and a molecular weight of 330.27 g/mol. Its IUPAC name is 1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-methylurea;molecular hydrogen.

Molecular Properties

Compound Name1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-methylurea;molecular hydrogen
PubChem CID162075104
Molecular FormulaC13H16F6N2O
Molecular Weight330.27 g/mol
Exact Mass330.12
IUPAC Name1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-methylurea;molecular hydrogen
SMILESCNC(=O)NC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.[H][H].[H][H]
InChIInChI=1S/C13H12F6N2O.2H2/c1-20-10(22)21-11(2-3-11)7-4-8(12(14,15)16)6-9(5-7)13(17,18)19;;/h4-6H,2-3H2,1H3,(H2,20,21,22);2*1H
InChIKeyZBPJFJXGIJBACC-UHFFFAOYSA-N
XLogP4.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-methylurea;molecular hydrogen?
The IUPAC name of 1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-methylurea;molecular hydrogen (CID 162075104) is 1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-methylurea;molecular hydrogen.
What is the SMILES notation for 1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-methylurea;molecular hydrogen?
The canonical SMILES for 1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-methylurea;molecular hydrogen is CNC(=O)NC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.[H][H].[H][H].
What is the InChIKey of 1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-methylurea;molecular hydrogen?
The InChIKey is ZBPJFJXGIJBACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6N2O.2H2/c1-20-10(22)21-11(2-3-11)7-4-8(12(14,15)16)6-9(5-7)13(17,18)19;;/h4-6H,2-3H2,1H3,(H2,20,21,22);2*1H.
What are the key properties of 1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-methylurea;molecular hydrogen?
1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-methylurea;molecular hydrogen has a molecular weight of 330.27 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-methylurea;molecular hydrogen is sourced from PubChem (CID 162075104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).