2-(aminomethyl)-N-(3,5-dichloro-4-fluorophenyl)butanamide

C11H13Cl2FN2O — CID 107574395

IUPAC2-(aminomethyl)-N-(3,5-dichloro-4-fluorophenyl)butanamide
SMILESCCC(CN)C(=O)Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C11H13Cl2FN2O/c1-2-6(5-15)11(17)16-7-3-8(12)10(14)9(13)4-7/h3-4,6H,2,5,15H2,1H3,(H,16,17)
InChIKeyBGJIATPYEXGAFV-UHFFFAOYSA-N
MW279.14 g/mol
LogP3.06
Rot. Bonds4

About 2-(aminomethyl)-N-(3,5-dichloro-4-fluorophenyl)butanamide

2-(aminomethyl)-N-(3,5-dichloro-4-fluorophenyl)butanamide (PubChem CID 107574395) has the molecular formula C11H13Cl2FN2O and a molecular weight of 279.14 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(3,5-dichloro-4-fluorophenyl)butanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(3,5-dichloro-4-fluorophenyl)butanamide
PubChem CID107574395
Molecular FormulaC11H13Cl2FN2O
Molecular Weight279.14 g/mol
Exact Mass278.04
IUPAC Name2-(aminomethyl)-N-(3,5-dichloro-4-fluorophenyl)butanamide
SMILESCCC(CN)C(=O)Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C11H13Cl2FN2O/c1-2-6(5-15)11(17)16-7-3-8(12)10(14)9(13)4-7/h3-4,6H,2,5,15H2,1H3,(H,16,17)
InChIKeyBGJIATPYEXGAFV-UHFFFAOYSA-N
XLogP3.06
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(3,5-dichloro-4-fluorophenyl)-2-phenylpropanamide
CID 107574522
2-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 65225734
2-(aminomethyl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide
CID 65225572
2-(aminomethyl)-N-[2-chloro-5-(methanesulfonamido)phenyl]butanamide
CID 65225006
3-amino-N-(3,5-dichloro-4-fluorophenyl)-2,2-dimethylpropanamide
CID 107574504
2-(aminomethyl)-N-(4-iodophenyl)butanamide
CID 65225745
2-(aminomethyl)-N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 65225878
2-(aminomethyl)-N-(2-chloro-4,5-dimethoxyphenyl)butanamide
CID 65225390
2-(aminomethyl)-N-[4-(methylcarbamoylamino)phenyl]butanamide
CID 65225076
2-(aminomethyl)-N-(4-fluoro-3-nitrophenyl)butanamide
CID 65225395
N-(3-acetylphenyl)-2-(aminomethyl)butanamide
CID 65229339
4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid
CID 65228370

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(3,5-dichloro-4-fluorophenyl)butanamide?
The IUPAC name of 2-(aminomethyl)-N-(3,5-dichloro-4-fluorophenyl)butanamide (CID 107574395) is 2-(aminomethyl)-N-(3,5-dichloro-4-fluorophenyl)butanamide.
What is the SMILES notation for 2-(aminomethyl)-N-(3,5-dichloro-4-fluorophenyl)butanamide?
The canonical SMILES for 2-(aminomethyl)-N-(3,5-dichloro-4-fluorophenyl)butanamide is CCC(CN)C(=O)Nc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 2-(aminomethyl)-N-(3,5-dichloro-4-fluorophenyl)butanamide?
The InChIKey is BGJIATPYEXGAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2FN2O/c1-2-6(5-15)11(17)16-7-3-8(12)10(14)9(13)4-7/h3-4,6H,2,5,15H2,1H3,(H,16,17).
What are the key properties of 2-(aminomethyl)-N-(3,5-dichloro-4-fluorophenyl)butanamide?
2-(aminomethyl)-N-(3,5-dichloro-4-fluorophenyl)butanamide has a molecular weight of 279.14 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(3,5-dichloro-4-fluorophenyl)butanamide is sourced from PubChem (CID 107574395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).