3-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]propanimidamide

C13H18BrF2N3 — CID 106264204

IUPAC3-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]propanimidamide
SMILES[H]/N=C(\N)CCN(Cc1c(F)ccc(Br)c1F)C(C)C
InChIInChI=1S/C13H18BrF2N3/c1-8(2)19(6-5-12(17)18)7-9-11(15)4-3-10(14)13(9)16/h3-4,8H,5-7H2,1-2H3,(H3,17,18)
InChIKeyZWDKFZZUMDILKD-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.26
Rot. Bonds6

About 3-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]propanimidamide

3-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]propanimidamide (PubChem CID 106264204) has the molecular formula C13H18BrF2N3 and a molecular weight of 334.21 g/mol. Its IUPAC name is 3-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]propanimidamide.

Molecular Properties

Compound Name3-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]propanimidamide
PubChem CID106264204
Molecular FormulaC13H18BrF2N3
Molecular Weight334.21 g/mol
Exact Mass333.07
IUPAC Name3-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]propanimidamide
SMILES[H]/N=C(\N)CCN(Cc1c(F)ccc(Br)c1F)C(C)C
InChIInChI=1S/C13H18BrF2N3/c1-8(2)19(6-5-12(17)18)7-9-11(15)4-3-10(14)13(9)16/h3-4,8H,5-7H2,1-2H3,(H3,17,18)
InChIKeyZWDKFZZUMDILKD-UHFFFAOYSA-N
XLogP3.26
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 106264697
3-[(4-chlorophenyl)methyl-propan-2-ylamino]propanimidamide
CID 54996572
3-[3-phenoxypropyl(propan-2-yl)amino]propanimidamide
CID 62937826
3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
CID 106264185
3-[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]propanimidamide
CID 102881400
2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 114165830
2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide
CID 106268829
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid
CID 106264703
3-[(3-fluoro-2-pyridinyl)-propan-2-ylamino]propanimidamide
CID 62733411
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol
CID 106268665
3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]propanimidamide
CID 54992940
4-(3-bromo-2,6-difluorophenyl)butan-2-amine
CID 106943489

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]propanimidamide?
The IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]propanimidamide (CID 106264204) is 3-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]propanimidamide.
What is the SMILES notation for 3-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]propanimidamide?
The canonical SMILES for 3-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]propanimidamide is [H]/N=C(\N)CCN(Cc1c(F)ccc(Br)c1F)C(C)C.
What is the InChIKey of 3-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]propanimidamide?
The InChIKey is ZWDKFZZUMDILKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2N3/c1-8(2)19(6-5-12(17)18)7-9-11(15)4-3-10(14)13(9)16/h3-4,8H,5-7H2,1-2H3,(H3,17,18).
What are the key properties of 3-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]propanimidamide?
3-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]propanimidamide has a molecular weight of 334.21 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]propanimidamide is sourced from PubChem (CID 106264204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).