1-amino-3-(2-chloro-4,6-difluorophenyl)-2-(1-methoxypropan-2-yl)guanidine

C11H15ClF2N4O — CID 104887980

IUPAC1-amino-3-(2-chloro-4,6-difluorophenyl)-2-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)/N=C(\NN)Nc1c(F)cc(F)cc1Cl
InChIInChI=1S/C11H15ClF2N4O/c1-6(5-19-2)16-11(18-15)17-10-8(12)3-7(13)4-9(10)14/h3-4,6H,5,15H2,1-2H3,(H2,16,17,18)
InChIKeyDMJLNHDSBRAASF-UHFFFAOYSA-N
MW292.72 g/mol
LogP1.88
Rot. Bonds4

About 1-amino-3-(2-chloro-4,6-difluorophenyl)-2-(1-methoxypropan-2-yl)guanidine

1-amino-3-(2-chloro-4,6-difluorophenyl)-2-(1-methoxypropan-2-yl)guanidine (PubChem CID 104887980) has the molecular formula C11H15ClF2N4O and a molecular weight of 292.72 g/mol. Its IUPAC name is 1-amino-3-(2-chloro-4,6-difluorophenyl)-2-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name1-amino-3-(2-chloro-4,6-difluorophenyl)-2-(1-methoxypropan-2-yl)guanidine
PubChem CID104887980
Molecular FormulaC11H15ClF2N4O
Molecular Weight292.72 g/mol
Exact Mass292.09
IUPAC Name1-amino-3-(2-chloro-4,6-difluorophenyl)-2-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)/N=C(\NN)Nc1c(F)cc(F)cc1Cl
InChIInChI=1S/C11H15ClF2N4O/c1-6(5-19-2)16-11(18-15)17-10-8(12)3-7(13)4-9(10)14/h3-4,6H,5,15H2,1-2H3,(H2,16,17,18)
InChIKeyDMJLNHDSBRAASF-UHFFFAOYSA-N
XLogP1.88
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-amino-3-(2-chloro-4,6-difluorophenyl)-2-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 1-amino-3-(2-chloro-4,6-difluorophenyl)-2-(1-methoxypropan-2-yl)guanidine (CID 104887980) is 1-amino-3-(2-chloro-4,6-difluorophenyl)-2-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 1-amino-3-(2-chloro-4,6-difluorophenyl)-2-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 1-amino-3-(2-chloro-4,6-difluorophenyl)-2-(1-methoxypropan-2-yl)guanidine is COCC(C)/N=C(\NN)Nc1c(F)cc(F)cc1Cl.
What is the InChIKey of 1-amino-3-(2-chloro-4,6-difluorophenyl)-2-(1-methoxypropan-2-yl)guanidine?
The InChIKey is DMJLNHDSBRAASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF2N4O/c1-6(5-19-2)16-11(18-15)17-10-8(12)3-7(13)4-9(10)14/h3-4,6H,5,15H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-amino-3-(2-chloro-4,6-difluorophenyl)-2-(1-methoxypropan-2-yl)guanidine?
1-amino-3-(2-chloro-4,6-difluorophenyl)-2-(1-methoxypropan-2-yl)guanidine has a molecular weight of 292.72 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-chloro-4,6-difluorophenyl)-2-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 104887980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).