1-(2,3-difluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea

C14H21F2N3O2 — CID 111507370

IUPAC1-(2,3-difluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NNc1cccc(F)c1F
InChIInChI=1S/C14H21F2N3O2/c1-9(20)7-14(2,3)8-17-13(21)19-18-11-6-4-5-10(15)12(11)16/h4-6,9,18,20H,7-8H2,1-3H3,(H2,17,19,21)
InChIKeyQCAFGKYFBQPQLG-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.39
Rot. Bonds6

About 1-(2,3-difluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea

1-(2,3-difluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111507370) has the molecular formula C14H21F2N3O2 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-(2,3-difluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-(2,3-difluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111507370
Molecular FormulaC14H21F2N3O2
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name1-(2,3-difluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NNc1cccc(F)c1F
InChIInChI=1S/C14H21F2N3O2/c1-9(20)7-14(2,3)8-17-13(21)19-18-11-6-4-5-10(15)12(11)16/h4-6,9,18,20H,7-8H2,1-3H3,(H2,17,19,21)
InChIKeyQCAFGKYFBQPQLG-UHFFFAOYSA-N
XLogP2.39
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-(2,3-difluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-(2,3-difluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111507370) is 1-(2,3-difluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-(2,3-difluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-(2,3-difluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea is CC(O)CC(C)(C)CNC(=O)NNc1cccc(F)c1F.
What is the InChIKey of 1-(2,3-difluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is QCAFGKYFBQPQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O2/c1-9(20)7-14(2,3)8-17-13(21)19-18-11-6-4-5-10(15)12(11)16/h4-6,9,18,20H,7-8H2,1-3H3,(H2,17,19,21).
What are the key properties of 1-(2,3-difluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-(2,3-difluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 301.34 g/mol, XLogP of 2.39, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoroanilino)-3-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111507370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).