4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide

C12H16ClFN2O — CID 80545171

IUPAC4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide
SMILESCC(CCN)C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFN2O/c1-8(4-5-15)12(17)16-7-9-2-3-11(14)10(13)6-9/h2-3,6,8H,4-5,7,15H2,1H3,(H,16,17)
InChIKeyBMNWLDSNTOXGRD-UHFFFAOYSA-N
MW258.72 g/mol
LogP2.08
Rot. Bonds5

About 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide

4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide (PubChem CID 80545171) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide.

Molecular Properties

Compound Name4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide
PubChem CID80545171
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC Name4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide
SMILESCC(CCN)C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFN2O/c1-8(4-5-15)12(17)16-7-9-2-3-11(14)10(13)6-9/h2-3,6,8H,4-5,7,15H2,1H3,(H,16,17)
InChIKeyBMNWLDSNTOXGRD-UHFFFAOYSA-N
XLogP2.08
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[(3-chloro-4-fluorophenyl)methyl]propanamide;hydrochloride
CID 119280875
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide
CID 62538439
4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide
CID 80542146
4-amino-N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutanamide
CID 115156054
(2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119707921
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methylbutanamide
CID 80542148
4-amino-N-[(2,5-difluorophenyl)methyl]-2-methylbutanamide
CID 80545149
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide
CID 81489065
N'-[(3-chloro-4-fluorophenyl)methyl]oxamide
CID 115191859
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]butanamide
CID 62538443
N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3,3-tetrafluoropropanamide
CID 103733439

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide?
The IUPAC name of 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide (CID 80545171) is 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide.
What is the SMILES notation for 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide?
The canonical SMILES for 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide is CC(CCN)C(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide?
The InChIKey is BMNWLDSNTOXGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c1-8(4-5-15)12(17)16-7-9-2-3-11(14)10(13)6-9/h2-3,6,8H,4-5,7,15H2,1H3,(H,16,17).
What are the key properties of 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide?
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide has a molecular weight of 258.72 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide is sourced from PubChem (CID 80545171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).