1-butan-2-yl-2-[2-[2-(difluoromethoxy)phenyl]ethyl]guanidine

C14H21F2N3O — CID 110062321

IUPAC1-butan-2-yl-2-[2-[2-(difluoromethoxy)phenyl]ethyl]guanidine
SMILESCCC(C)N/C(N)=N/CCc1ccccc1OC(F)F
InChIInChI=1S/C14H21F2N3O/c1-3-10(2)19-14(17)18-9-8-11-6-4-5-7-12(11)20-13(15)16/h4-7,10,13H,3,8-9H2,1-2H3,(H3,17,18,19)
InChIKeySEVZGCLBZZKJHW-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.53
Rot. Bonds7

About 1-butan-2-yl-2-[2-[2-(difluoromethoxy)phenyl]ethyl]guanidine

1-butan-2-yl-2-[2-[2-(difluoromethoxy)phenyl]ethyl]guanidine (PubChem CID 110062321) has the molecular formula C14H21F2N3O and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-butan-2-yl-2-[2-[2-(difluoromethoxy)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[2-[2-(difluoromethoxy)phenyl]ethyl]guanidine
PubChem CID110062321
Molecular FormulaC14H21F2N3O
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name1-butan-2-yl-2-[2-[2-(difluoromethoxy)phenyl]ethyl]guanidine
SMILESCCC(C)N/C(N)=N/CCc1ccccc1OC(F)F
InChIInChI=1S/C14H21F2N3O/c1-3-10(2)19-14(17)18-9-8-11-6-4-5-7-12(11)20-13(15)16/h4-7,10,13H,3,8-9H2,1-2H3,(H3,17,18,19)
InChIKeySEVZGCLBZZKJHW-UHFFFAOYSA-N
XLogP2.53
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(difluoromethoxy)phenyl]ethyl]guanidine
CID 110062319
1-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine
CID 110920367
2-[2-[2-(difluoromethoxy)phenyl]ethyl]-1,1-diethylguanidine
CID 110062385
2-[2-[2-(difluoromethoxy)phenyl]ethyl]-1,1-diethylguanidine;hydroiodide
CID 110062384
2-[2-(2-ethoxyphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111100181
2-[2-[2-(difluoromethoxy)phenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 110062382
N-[[2-(difluoromethoxy)phenyl]methyl]butan-2-amine
CID 43177333
N-[2-[2-(difluoromethoxy)phenyl]ethyl]propan-2-amine
CID 64866201
1-(1-methoxypropan-2-yl)-2-[2-(2-methylphenyl)ethyl]guanidine
CID 111031315
1-butan-2-yl-2-[2-(2,4-dimethylphenyl)ethyl]guanidine;hydroiodide
CID 110921044
1-butan-2-yl-2-[2-(7-ethyl-1H-indol-3-yl)ethyl]guanidine
CID 111117715
1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine
CID 110919328

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[2-[2-(difluoromethoxy)phenyl]ethyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-[2-[2-(difluoromethoxy)phenyl]ethyl]guanidine (CID 110062321) is 1-butan-2-yl-2-[2-[2-(difluoromethoxy)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-[2-[2-(difluoromethoxy)phenyl]ethyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-[2-[2-(difluoromethoxy)phenyl]ethyl]guanidine is CCC(C)N/C(N)=N/CCc1ccccc1OC(F)F.
What is the InChIKey of 1-butan-2-yl-2-[2-[2-(difluoromethoxy)phenyl]ethyl]guanidine?
The InChIKey is SEVZGCLBZZKJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O/c1-3-10(2)19-14(17)18-9-8-11-6-4-5-7-12(11)20-13(15)16/h4-7,10,13H,3,8-9H2,1-2H3,(H3,17,18,19).
What are the key properties of 1-butan-2-yl-2-[2-[2-(difluoromethoxy)phenyl]ethyl]guanidine?
1-butan-2-yl-2-[2-[2-(difluoromethoxy)phenyl]ethyl]guanidine has a molecular weight of 285.34 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[2-[2-(difluoromethoxy)phenyl]ethyl]guanidine is sourced from PubChem (CID 110062321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).