N'-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]ethanimidamide

C12H16BrFN2O — CID 59470535

IUPACN'-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]ethanimidamide
SMILESC/C(N)=N\Cc1ccc(OCCC[18F])c(Br)c1
InChIInChI=1S/C12H16BrFN2O/c1-9(15)16-8-10-3-4-12(11(13)7-10)17-6-2-5-14/h3-4,7H,2,5-6,8H2,1H3,(H2,15,16)/i14-1
InChIKeyKTQFUSXUDMWPJH-UMSOTBISSA-N
MW302.18 g/mol
LogP3.06
Rot. Bonds6

About N'-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]ethanimidamide

N'-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]ethanimidamide (PubChem CID 59470535) has the molecular formula C12H16BrFN2O and a molecular weight of 302.18 g/mol. Its IUPAC name is N'-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]ethanimidamide.

Molecular Properties

Compound NameN'-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]ethanimidamide
PubChem CID59470535
Molecular FormulaC12H16BrFN2O
Molecular Weight302.18 g/mol
Exact Mass301.05
IUPAC NameN'-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]ethanimidamide
SMILESC/C(N)=N\Cc1ccc(OCCC[18F])c(Br)c1
InChIInChI=1S/C12H16BrFN2O/c1-9(15)16-8-10-3-4-12(11(13)7-10)17-6-2-5-14/h3-4,7H,2,5-6,8H2,1H3,(H2,15,16)/i14-1
InChIKeyKTQFUSXUDMWPJH-UMSOTBISSA-N
XLogP3.06
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]guanidine
CID 24989762
N'-[[3-bromo-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[3-chloro-4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide;N'-[[4-(2-(18F)fluoroethoxy)phenyl]methyl]ethanimidamide
CID 157202241
3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl thiohypofluorite
CID 138502564
2-[[3-bromo-4-[3-(4-methylphenyl)propoxy]phenyl]methyl]guanidine
CID 139542544
2-bromo-4-[(diaminomethylideneamino)methyl]-1-(3-iodosulfonyloxypropoxy)benzene
CID 146615447
3-[2-bromo-4-[(diaminomethylideneamino)methyl]phenoxy]propyl 4-bromobenzenesulfonate;methanesulfonic acid
CID 175167019
2-[[4-(2-fluoroethoxy)-3-iodophenyl]methyl]guanidine
CID 71510557
(3-bromo-4-pentoxyphenyl)methanamine
CID 63047212
1-[3-bromo-4-(2-fluoroethoxy)phenyl]propan-2-amine
CID 80696097
3-[2-bromo-4-(hydroxymethyl)phenoxy]propan-1-ol
CID 63050271
2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine
CID 144552133
4-bromo-2-(3-fluoropropoxy)-1-methoxybenzene
CID 146460696

Frequently Asked Questions

What is the IUPAC name of N'-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]ethanimidamide?
The IUPAC name of N'-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]ethanimidamide (CID 59470535) is N'-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]ethanimidamide.
What is the SMILES notation for N'-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]ethanimidamide?
The canonical SMILES for N'-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]ethanimidamide is C/C(N)=N\Cc1ccc(OCCC[18F])c(Br)c1.
What is the InChIKey of N'-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]ethanimidamide?
The InChIKey is KTQFUSXUDMWPJH-UMSOTBISSA-N. The full InChI is InChI=1S/C12H16BrFN2O/c1-9(15)16-8-10-3-4-12(11(13)7-10)17-6-2-5-14/h3-4,7H,2,5-6,8H2,1H3,(H2,15,16)/i14-1.
What are the key properties of N'-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]ethanimidamide?
N'-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]ethanimidamide has a molecular weight of 302.18 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-bromo-4-(3-(18F)fluoropropoxy)phenyl]methyl]ethanimidamide is sourced from PubChem (CID 59470535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).