1,3-diamino-1-[3-(difluoromethyl)-2-methylphenyl]-3-methylurea

C10H14F2N4O — CID 137448144

IUPAC1,3-diamino-1-[3-(difluoromethyl)-2-methylphenyl]-3-methylurea
SMILESCc1c(C(F)F)cccc1N(N)C(=O)N(C)N
InChIInChI=1S/C10H14F2N4O/c1-6-7(9(11)12)4-3-5-8(6)16(14)10(17)15(2)13/h3-5,9H,13-14H2,1-2H3
InChIKeyUWTVWBOZZXATQX-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.54
Rot. Bonds2

About 1,3-diamino-1-[3-(difluoromethyl)-2-methylphenyl]-3-methylurea

1,3-diamino-1-[3-(difluoromethyl)-2-methylphenyl]-3-methylurea (PubChem CID 137448144) has the molecular formula C10H14F2N4O and a molecular weight of 244.25 g/mol. Its IUPAC name is 1,3-diamino-1-[3-(difluoromethyl)-2-methylphenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[3-(difluoromethyl)-2-methylphenyl]-3-methylurea
PubChem CID137448144
Molecular FormulaC10H14F2N4O
Molecular Weight244.25 g/mol
Exact Mass244.11
IUPAC Name1,3-diamino-1-[3-(difluoromethyl)-2-methylphenyl]-3-methylurea
SMILESCc1c(C(F)F)cccc1N(N)C(=O)N(C)N
InChIInChI=1S/C10H14F2N4O/c1-6-7(9(11)12)4-3-5-8(6)16(14)10(17)15(2)13/h3-5,9H,13-14H2,1-2H3
InChIKeyUWTVWBOZZXATQX-UHFFFAOYSA-N
XLogP1.54
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 1,3-diamino-1-[3-(difluoromethyl)-2-methylphenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[3-(difluoromethyl)-2-methylphenyl]-3-methylurea (CID 137448144) is 1,3-diamino-1-[3-(difluoromethyl)-2-methylphenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[3-(difluoromethyl)-2-methylphenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[3-(difluoromethyl)-2-methylphenyl]-3-methylurea is Cc1c(C(F)F)cccc1N(N)C(=O)N(C)N.
What is the InChIKey of 1,3-diamino-1-[3-(difluoromethyl)-2-methylphenyl]-3-methylurea?
The InChIKey is UWTVWBOZZXATQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N4O/c1-6-7(9(11)12)4-3-5-8(6)16(14)10(17)15(2)13/h3-5,9H,13-14H2,1-2H3.
What are the key properties of 1,3-diamino-1-[3-(difluoromethyl)-2-methylphenyl]-3-methylurea?
1,3-diamino-1-[3-(difluoromethyl)-2-methylphenyl]-3-methylurea has a molecular weight of 244.25 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-(difluoromethyl)-2-methylphenyl]-3-methylurea is sourced from PubChem (CID 137448144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).