2-amino-4-bromo-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide

C15H14BrF2N3 — CID 145101640

IUPAC2-amino-4-bromo-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide
SMILESC/N=C(\N)c1cc(Cc2cc(F)cc(F)c2)c(Br)cc1N
InChIInChI=1S/C15H14BrF2N3/c1-21-15(20)12-5-9(13(16)7-14(12)19)2-8-3-10(17)6-11(18)4-8/h3-7H,2,19H2,1H3,(H2,20,21)
InChIKeyYXKSMGULWQFSLA-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.24
Rot. Bonds3

About 2-amino-4-bromo-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide

2-amino-4-bromo-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide (PubChem CID 145101640) has the molecular formula C15H14BrF2N3 and a molecular weight of 354.20 g/mol. Its IUPAC name is 2-amino-4-bromo-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-amino-4-bromo-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide
PubChem CID145101640
Molecular FormulaC15H14BrF2N3
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name2-amino-4-bromo-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide
SMILESC/N=C(\N)c1cc(Cc2cc(F)cc(F)c2)c(Br)cc1N
InChIInChI=1S/C15H14BrF2N3/c1-21-15(20)12-5-9(13(16)7-14(12)19)2-8-3-10(17)6-11(18)4-8/h3-7H,2,19H2,1H3,(H2,20,21)
InChIKeyYXKSMGULWQFSLA-UHFFFAOYSA-N
XLogP3.24
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(3,5-difluorophenyl)sulfanyl-N'-methylbenzenecarboximidamide
CID 144891541
1-[(3,5-difluorophenyl)methyl]-3,5-difluorobenzene
CID 54036374
3-[(2-bromo-4-fluorophenyl)methyl]-5-fluoro-2-methylaniline
CID 154647942
4-[(3-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 79700948
1-(2-amino-4-chlorophenyl)-2-(3,5-difluorophenyl)ethanone
CID 105405269
3-(2-amino-6-bromo-4-fluorophenoxy)-N-methylpropanamide
CID 62326726
N-[amino-[2-amino-4-(6-amino-4-methyl-3-pyridinyl)-5-[(3,5-difluorophenyl)methyl]phenyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 145101658
5-bromo-2-[(3,5-difluorophenyl)methyl]-6-propan-2-ylpyrimidin-4-amine
CID 66299309
(1E,3Z)-5-(3,5-difluorophenyl)penta-1,3-diene-1,2-diamine
CID 142149083
1-ethyl-3,5-difluorobenzene;methanamine
CID 154650973
(3,5-difluorophenyl)methyl 3-amino-4-bromobenzoate
CID 105407511
1-(3-bromo-5-fluorophenyl)-3-(2-methylphenyl)propan-2-amine
CID 79708482

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide?
The IUPAC name of 2-amino-4-bromo-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide (CID 145101640) is 2-amino-4-bromo-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide.
What is the SMILES notation for 2-amino-4-bromo-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide?
The canonical SMILES for 2-amino-4-bromo-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide is C/N=C(\N)c1cc(Cc2cc(F)cc(F)c2)c(Br)cc1N.
What is the InChIKey of 2-amino-4-bromo-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide?
The InChIKey is YXKSMGULWQFSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2N3/c1-21-15(20)12-5-9(13(16)7-14(12)19)2-8-3-10(17)6-11(18)4-8/h3-7H,2,19H2,1H3,(H2,20,21).
What are the key properties of 2-amino-4-bromo-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide?
2-amino-4-bromo-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide has a molecular weight of 354.20 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-5-[(3,5-difluorophenyl)methyl]-N'-methylbenzenecarboximidamide is sourced from PubChem (CID 145101640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).