1-benzhydryl-3-[(2,2,2-trifluoroacetyl)amino]urea

C16H14F3N3O2 — CID 23520929

IUPAC1-benzhydryl-3-[(2,2,2-trifluoroacetyl)amino]urea
SMILESO=C(NNC(=O)C(F)(F)F)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14F3N3O2/c17-16(18,19)14(23)21-22-15(24)20-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,21,23)(H2,20,22,24)
InChIKeyKTWONTGQUOGZJX-UHFFFAOYSA-N
MW337.30 g/mol
LogP2.67
Rot. Bonds3

About 1-benzhydryl-3-[(2,2,2-trifluoroacetyl)amino]urea

1-benzhydryl-3-[(2,2,2-trifluoroacetyl)amino]urea (PubChem CID 23520929) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is 1-benzhydryl-3-[(2,2,2-trifluoroacetyl)amino]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[(2,2,2-trifluoroacetyl)amino]urea
PubChem CID23520929
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Name1-benzhydryl-3-[(2,2,2-trifluoroacetyl)amino]urea
SMILESO=C(NNC(=O)C(F)(F)F)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14F3N3O2/c17-16(18,19)14(23)21-22-15(24)20-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,21,23)(H2,20,22,24)
InChIKeyKTWONTGQUOGZJX-UHFFFAOYSA-N
XLogP2.67
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[(2,2,2-trifluoroacetyl)amino]urea?
The IUPAC name of 1-benzhydryl-3-[(2,2,2-trifluoroacetyl)amino]urea (CID 23520929) is 1-benzhydryl-3-[(2,2,2-trifluoroacetyl)amino]urea.
What is the SMILES notation for 1-benzhydryl-3-[(2,2,2-trifluoroacetyl)amino]urea?
The canonical SMILES for 1-benzhydryl-3-[(2,2,2-trifluoroacetyl)amino]urea is O=C(NNC(=O)C(F)(F)F)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-[(2,2,2-trifluoroacetyl)amino]urea?
The InChIKey is KTWONTGQUOGZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2/c17-16(18,19)14(23)21-22-15(24)20-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,21,23)(H2,20,22,24).
What are the key properties of 1-benzhydryl-3-[(2,2,2-trifluoroacetyl)amino]urea?
1-benzhydryl-3-[(2,2,2-trifluoroacetyl)amino]urea has a molecular weight of 337.30 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[(2,2,2-trifluoroacetyl)amino]urea is sourced from PubChem (CID 23520929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).