1,3-diamino-1-[3-(difluoromethyl)-4-fluoro-2-(hydroxymethyl)phenyl]urea

C9H11F3N4O2 — CID 144830596

IUPAC1,3-diamino-1-[3-(difluoromethyl)-4-fluoro-2-(hydroxymethyl)phenyl]urea
SMILESNNC(=O)N(N)c1ccc(F)c(C(F)F)c1CO
InChIInChI=1S/C9H11F3N4O2/c10-5-1-2-6(16(14)9(18)15-13)4(3-17)7(5)8(11)12/h1-2,8,17H,3,13-14H2,(H,15,18)
InChIKeyDRLOPTVPHXXVSO-UHFFFAOYSA-N
MW264.21 g/mol
LogP0.52
Rot. Bonds3

About 1,3-diamino-1-[3-(difluoromethyl)-4-fluoro-2-(hydroxymethyl)phenyl]urea

1,3-diamino-1-[3-(difluoromethyl)-4-fluoro-2-(hydroxymethyl)phenyl]urea (PubChem CID 144830596) has the molecular formula C9H11F3N4O2 and a molecular weight of 264.21 g/mol. Its IUPAC name is 1,3-diamino-1-[3-(difluoromethyl)-4-fluoro-2-(hydroxymethyl)phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[3-(difluoromethyl)-4-fluoro-2-(hydroxymethyl)phenyl]urea
PubChem CID144830596
Molecular FormulaC9H11F3N4O2
Molecular Weight264.21 g/mol
Exact Mass264.08
IUPAC Name1,3-diamino-1-[3-(difluoromethyl)-4-fluoro-2-(hydroxymethyl)phenyl]urea
SMILESNNC(=O)N(N)c1ccc(F)c(C(F)F)c1CO
InChIInChI=1S/C9H11F3N4O2/c10-5-1-2-6(16(14)9(18)15-13)4(3-17)7(5)8(11)12/h1-2,8,17H,3,13-14H2,(H,15,18)
InChIKeyDRLOPTVPHXXVSO-UHFFFAOYSA-N
XLogP0.52
TPSA104.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Related Compounds

1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]urea;ethane
CID 144830719
1,3-diamino-1-[3-ethenyl-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea
CID 155236406
1,3-diamino-1-[3-ethoxy-4-fluoro-2-(hydroxymethyl)phenyl]-3-methylurea
CID 155236373
4-(difluoromethyl)-3-fluorobenzohydrazide
CID 178127669
1,3-diamino-1-[2-[[4-(3-fluoro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]-3-methylphenyl]urea
CID 144772910
3-amino-1-(5-chloro-2-fluorophenyl)-1-methylurea
CID 115192535
1,3-diamino-1-[3-(difluoromethyl)-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea
CID 144838866
1,3-diamino-1-[2-[[6-(4,5-difluoro-2-methoxyphenyl)-2-pyridinyl]oxymethyl]-3-methylphenyl]urea
CID 146633047
1,3-diamino-1-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-3-methylurea
CID 129110145
1,3-diamino-1-[2-[(2-fluoro-4-hydroxy-6-methylphenoxy)methyl]phenyl]urea
CID 139453841
1,3-diamino-1-(2-iodo-3-methylphenyl)urea
CID 155217850
1,3-diamino-1-(1,3-thiazol-4-yl)urea
CID 174515727

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3-(difluoromethyl)-4-fluoro-2-(hydroxymethyl)phenyl]urea?
The IUPAC name of 1,3-diamino-1-[3-(difluoromethyl)-4-fluoro-2-(hydroxymethyl)phenyl]urea (CID 144830596) is 1,3-diamino-1-[3-(difluoromethyl)-4-fluoro-2-(hydroxymethyl)phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[3-(difluoromethyl)-4-fluoro-2-(hydroxymethyl)phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[3-(difluoromethyl)-4-fluoro-2-(hydroxymethyl)phenyl]urea is NNC(=O)N(N)c1ccc(F)c(C(F)F)c1CO.
What is the InChIKey of 1,3-diamino-1-[3-(difluoromethyl)-4-fluoro-2-(hydroxymethyl)phenyl]urea?
The InChIKey is DRLOPTVPHXXVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O2/c10-5-1-2-6(16(14)9(18)15-13)4(3-17)7(5)8(11)12/h1-2,8,17H,3,13-14H2,(H,15,18).
What are the key properties of 1,3-diamino-1-[3-(difluoromethyl)-4-fluoro-2-(hydroxymethyl)phenyl]urea?
1,3-diamino-1-[3-(difluoromethyl)-4-fluoro-2-(hydroxymethyl)phenyl]urea has a molecular weight of 264.21 g/mol, XLogP of 0.52, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-(difluoromethyl)-4-fluoro-2-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 144830596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).