2-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine

C17H17BrFN3 — CID 111064556

IUPAC2-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
SMILESN/C(=N\Cc1cc(Br)ccc1F)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C17H17BrFN3/c18-14-5-7-16(19)13(8-14)10-21-17(20)22-15-6-4-11-2-1-3-12(11)9-15/h4-9H,1-3,10H2,(H3,20,21,22)
InChIKeyRQDDUGZMDNBMKB-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.00
Rot. Bonds3

About 2-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine

2-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine (PubChem CID 111064556) has the molecular formula C17H17BrFN3 and a molecular weight of 362.25 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
PubChem CID111064556
Molecular FormulaC17H17BrFN3
Molecular Weight362.25 g/mol
Exact Mass361.06
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
SMILESN/C(=N\Cc1cc(Br)ccc1F)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C17H17BrFN3/c18-14-5-7-16(19)13(8-14)10-21-17(20)22-15-6-4-11-2-1-3-12(11)9-15/h4-9H,1-3,10H2,(H3,20,21,22)
InChIKeyRQDDUGZMDNBMKB-UHFFFAOYSA-N
XLogP4.00
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[(2,5-difluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111800997
2-[(5-bromo-2-fluorophenyl)methyl]-1-phenylguanidine
CID 62370051
1-amino-2-[(5-bromo-2-fluorophenyl)methyl]guanidine
CID 64866451
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-fluorophenyl)methyl]guanidine
CID 111044144
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111044999
2-[(5-bromo-2-fluorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111064566
2-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine
CID 55064147
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
1-(2,3-dihydro-1H-inden-5-yl)-2-[(5-fluoro-2-pyridinyl)methyl]guanidine
CID 119164322
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
CID 111076898
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111087412
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-ethoxyphenyl)methyl]guanidine
CID 111044310

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine (CID 111064556) is 2-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine is N/C(=N\Cc1cc(Br)ccc1F)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
The InChIKey is RQDDUGZMDNBMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN3/c18-14-5-7-16(19)13(8-14)10-21-17(20)22-15-6-4-11-2-1-3-12(11)9-15/h4-9H,1-3,10H2,(H3,20,21,22).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine?
2-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine has a molecular weight of 362.25 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine is sourced from PubChem (CID 111064556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).