ethane;1-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1-methanimidoylurea

C14H19F6N3O2 — CID 171837493

IUPACethane;1-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1-methanimidoylurea
SMILESCC.CC.[H]/N=C/N(C(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1O
InChIInChI=1S/C10H7F6N3O2.2C2H6/c11-9(12,13)4-1-5(10(14,15)16)7(20)6(2-4)19(3-17)8(18)21;2*1-2/h1-3,17,20H,(H2,18,21);2*1-2H3/b17-3+;;
InChIKeyGCQYYNMWYBISNO-NTMKYIGOSA-N
MW375.31 g/mol
LogP4.97
Rot. Bonds2

About ethane;1-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1-methanimidoylurea

ethane;1-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1-methanimidoylurea (PubChem CID 171837493) has the molecular formula C14H19F6N3O2 and a molecular weight of 375.31 g/mol. Its IUPAC name is ethane;1-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1-methanimidoylurea.

Molecular Properties

Compound Nameethane;1-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1-methanimidoylurea
PubChem CID171837493
Molecular FormulaC14H19F6N3O2
Molecular Weight375.31 g/mol
Exact Mass375.14
IUPAC Nameethane;1-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1-methanimidoylurea
SMILESCC.CC.[H]/N=C/N(C(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1O
InChIInChI=1S/C10H7F6N3O2.2C2H6/c11-9(12,13)4-1-5(10(14,15)16)7(20)6(2-4)19(3-17)8(18)21;2*1-2/h1-3,17,20H,(H2,18,21);2*1-2H3/b17-3+;;
InChIKeyGCQYYNMWYBISNO-NTMKYIGOSA-N
XLogP4.97
TPSA90.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4,6-bis(trifluoromethyl)benzoate
CID 86336027
1-amino-3-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]urea
CID 171837231
carboxy-[2-phenyl-3,5-bis(trifluoromethyl)phenyl]carbamic acid
CID 170561578
2-formyl-6-methyl-4-(trifluoromethyl)benzamide
CID 171015102
1-[3-fluoro-2-hydroxy-5-(trifluoromethyl)phenyl]ethanone
CID 171021413
2-bromo-3,5-bis(trifluoromethyl)benzamide
CID 134640617
2-(hydroxymethyl)-4,6-bis(trifluoromethyl)phenol
CID 134638836
1-amino-1-[3-[amino(carbamoyl)amino]-5-(trifluoromethyl)phenyl]urea
CID 174385419
1-[3,5-bis(trifluoromethyl)phenyl]-1-methylguanidine
CID 57036835
bis[2-methyl-3,5-bis(trifluoromethyl)phenyl]methanone
CID 139698506
2-[bis(trifluoromethyl)boranyl]-4,6-bis(trifluoromethyl)phenol
CID 142651418
1-ethyl-2-hydroxy-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 139891635

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1-methanimidoylurea?
The IUPAC name of ethane;1-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1-methanimidoylurea (CID 171837493) is ethane;1-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1-methanimidoylurea.
What is the SMILES notation for ethane;1-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1-methanimidoylurea?
The canonical SMILES for ethane;1-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1-methanimidoylurea is CC.CC.[H]/N=C/N(C(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1O.
What is the InChIKey of ethane;1-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1-methanimidoylurea?
The InChIKey is GCQYYNMWYBISNO-NTMKYIGOSA-N. The full InChI is InChI=1S/C10H7F6N3O2.2C2H6/c11-9(12,13)4-1-5(10(14,15)16)7(20)6(2-4)19(3-17)8(18)21;2*1-2/h1-3,17,20H,(H2,18,21);2*1-2H3/b17-3+;;.
What are the key properties of ethane;1-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1-methanimidoylurea?
ethane;1-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1-methanimidoylurea has a molecular weight of 375.31 g/mol, XLogP of 4.97, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-hydroxy-3,5-bis(trifluoromethyl)phenyl]-1-methanimidoylurea is sourced from PubChem (CID 171837493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).