1-tert-butyl-2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]guanidine

C14H21F2N3O — CID 111823785

IUPAC1-tert-butyl-2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CC(C)(O)c1ccc(F)cc1F
InChIInChI=1S/C14H21F2N3O/c1-13(2,3)19-12(17)18-8-14(4,20)10-6-5-9(15)7-11(10)16/h5-7,20H,8H2,1-4H3,(H3,17,18,19)
InChIKeyMSSLQQHEIVOMHZ-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.88
Rot. Bonds3

About 1-tert-butyl-2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]guanidine

1-tert-butyl-2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]guanidine (PubChem CID 111823785) has the molecular formula C14H21F2N3O and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]guanidine
PubChem CID111823785
Molecular FormulaC14H21F2N3O
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name1-tert-butyl-2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CC(C)(O)c1ccc(F)cc1F
InChIInChI=1S/C14H21F2N3O/c1-13(2,3)19-12(17)18-8-14(4,20)10-6-5-9(15)7-11(10)16/h5-7,20H,8H2,1-4H3,(H3,17,18,19)
InChIKeyMSSLQQHEIVOMHZ-UHFFFAOYSA-N
XLogP1.88
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.88
H-Bond Donors ≤ 53
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-(2,4-difluorophenyl)-2-hydroxypropyl]-1-hexylguanidine;hydroiodide
CID 111823786
2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111823743
2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111823708
1-tert-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine
CID 111101349
1-tert-butyl-2-[2-(2-chlorophenyl)-2-hydroxypropyl]guanidine;hydroiodide
CID 110061971
2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111823694
1-amino-2-(2,4-difluorophenyl)propan-2-ol;hydrochloride
CID 54593269
1-tert-butyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111044974
1-tert-butyl-2-[2-(2,4-difluorophenoxy)ethyl]guanidine
CID 111752181
N'-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111823761
2-(2,4-difluorophenyl)propane-1,2-diol
CID 22107607
4-(tert-butylamino)-2-(2,4-difluorophenyl)butan-2-ol
CID 66001269

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]guanidine (CID 111823785) is 1-tert-butyl-2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]guanidine is CC(C)(C)N/C(N)=N/CC(C)(O)c1ccc(F)cc1F.
What is the InChIKey of 1-tert-butyl-2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]guanidine?
The InChIKey is MSSLQQHEIVOMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O/c1-13(2,3)19-12(17)18-8-14(4,20)10-6-5-9(15)7-11(10)16/h5-7,20H,8H2,1-4H3,(H3,17,18,19).
What are the key properties of 1-tert-butyl-2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]guanidine?
1-tert-butyl-2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]guanidine has a molecular weight of 285.34 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(2,4-difluorophenyl)-2-hydroxypropyl]guanidine is sourced from PubChem (CID 111823785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).