1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxyurea

C9H8ClF3N2O2 — CID 90117840

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxyurea
SMILESO=C(NO)NCc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H8ClF3N2O2/c10-7-2-1-5(4-14-8(16)15-17)3-6(7)9(11,12)13/h1-3,17H,4H2,(H2,14,15,16)
InChIKeyNZRYPRDQKUKSCC-UHFFFAOYSA-N
MW268.62 g/mol
LogP2.55
Rot. Bonds2

About 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxyurea

1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxyurea (PubChem CID 90117840) has the molecular formula C9H8ClF3N2O2 and a molecular weight of 268.62 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxyurea.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxyurea
PubChem CID90117840
Molecular FormulaC9H8ClF3N2O2
Molecular Weight268.62 g/mol
Exact Mass268.02
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxyurea
SMILESO=C(NO)NCc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H8ClF3N2O2/c10-7-2-1-5(4-14-8(16)15-17)3-6(7)9(11,12)13/h1-3,17H,4H2,(H2,14,15,16)
InChIKeyNZRYPRDQKUKSCC-UHFFFAOYSA-N
XLogP2.55
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.62
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxyurea?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxyurea (CID 90117840) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxyurea.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxyurea?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxyurea is O=C(NO)NCc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxyurea?
The InChIKey is NZRYPRDQKUKSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N2O2/c10-7-2-1-5(4-14-8(16)15-17)3-6(7)9(11,12)13/h1-3,17H,4H2,(H2,14,15,16).
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxyurea?
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxyurea has a molecular weight of 268.62 g/mol, XLogP of 2.55, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxyurea is sourced from PubChem (CID 90117840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).