4-amino-N-[(2,5-difluorophenyl)methyl]-2-methylbutanamide

C12H16F2N2O — CID 80545149

IUPAC4-amino-N-[(2,5-difluorophenyl)methyl]-2-methylbutanamide
SMILESCC(CCN)C(=O)NCc1cc(F)ccc1F
InChIInChI=1S/C12H16F2N2O/c1-8(4-5-15)12(17)16-7-9-6-10(13)2-3-11(9)14/h2-3,6,8H,4-5,7,15H2,1H3,(H,16,17)
InChIKeyBMJBJFSOKCFUMA-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.57
Rot. Bonds5

About 4-amino-N-[(2,5-difluorophenyl)methyl]-2-methylbutanamide

4-amino-N-[(2,5-difluorophenyl)methyl]-2-methylbutanamide (PubChem CID 80545149) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-amino-N-[(2,5-difluorophenyl)methyl]-2-methylbutanamide.

Molecular Properties

Compound Name4-amino-N-[(2,5-difluorophenyl)methyl]-2-methylbutanamide
PubChem CID80545149
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name4-amino-N-[(2,5-difluorophenyl)methyl]-2-methylbutanamide
SMILESCC(CCN)C(=O)NCc1cc(F)ccc1F
InChIInChI=1S/C12H16F2N2O/c1-8(4-5-15)12(17)16-7-9-6-10(13)2-3-11(9)14/h2-3,6,8H,4-5,7,15H2,1H3,(H,16,17)
InChIKeyBMJBJFSOKCFUMA-UHFFFAOYSA-N
XLogP1.57
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutanamide
CID 115156054
3-amino-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide
CID 62229790
3-chloro-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide
CID 62726867
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide
CID 80545171
(2,5-difluorophenyl)methylcarbamic acid
CID 21076562
N-[(2,5-difluorophenyl)methyl]-3-oxobutanamide
CID 63795355
N-[(2,5-difluorophenyl)methyl]-2-hydrazinyl-2-oxoacetamide
CID 63791911
2-[4-(aminomethyl)phenyl]-N-[(2,5-difluorophenyl)methyl]acetamide
CID 63793376
(2R)-2-amino-N-[(2,4-difluorophenyl)methyl]propanamide;hydrochloride
CID 119280925
2-[(2,5-difluorophenyl)methylamino]-N-methylpropanamide
CID 61057988
2-amino-N-[2-(2,5-difluorophenyl)ethyl]propanamide
CID 115152492
4-amino-N-(2-chloro-4-fluorophenyl)-2-methylbutanamide
CID 80542109

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2,5-difluorophenyl)methyl]-2-methylbutanamide?
The IUPAC name of 4-amino-N-[(2,5-difluorophenyl)methyl]-2-methylbutanamide (CID 80545149) is 4-amino-N-[(2,5-difluorophenyl)methyl]-2-methylbutanamide.
What is the SMILES notation for 4-amino-N-[(2,5-difluorophenyl)methyl]-2-methylbutanamide?
The canonical SMILES for 4-amino-N-[(2,5-difluorophenyl)methyl]-2-methylbutanamide is CC(CCN)C(=O)NCc1cc(F)ccc1F.
What is the InChIKey of 4-amino-N-[(2,5-difluorophenyl)methyl]-2-methylbutanamide?
The InChIKey is BMJBJFSOKCFUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-8(4-5-15)12(17)16-7-9-6-10(13)2-3-11(9)14/h2-3,6,8H,4-5,7,15H2,1H3,(H,16,17).
What are the key properties of 4-amino-N-[(2,5-difluorophenyl)methyl]-2-methylbutanamide?
4-amino-N-[(2,5-difluorophenyl)methyl]-2-methylbutanamide has a molecular weight of 242.27 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2,5-difluorophenyl)methyl]-2-methylbutanamide is sourced from PubChem (CID 80545149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).