N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]propanamide

C11H12F3NO — CID 175322647

IUPACN-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]propanamide
SMILESCCC(=O)NC(F)c1ccc(F)c(F)c1C
InChIInChI=1S/C11H12F3NO/c1-3-9(16)15-11(14)7-4-5-8(12)10(13)6(7)2/h4-5,11H,3H2,1-2H3,(H,15,16)
InChIKeyGABDYFATLOVOFG-UHFFFAOYSA-N
MW231.22 g/mol
LogP2.77
Rot. Bonds3

About N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]propanamide

N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]propanamide (PubChem CID 175322647) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]propanamide.

Molecular Properties

Compound NameN-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]propanamide
PubChem CID175322647
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC NameN-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]propanamide
SMILESCCC(=O)NC(F)c1ccc(F)c(F)c1C
InChIInChI=1S/C11H12F3NO/c1-3-9(16)15-11(14)7-4-5-8(12)10(13)6(7)2/h4-5,11H,3H2,1-2H3,(H,15,16)
InChIKeyGABDYFATLOVOFG-UHFFFAOYSA-N
XLogP2.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-difluoro-2-methylphenyl)-2-hydroxyacetic acid
CID 131032215
N-(3-chloro-4-fluoro-2-methylphenyl)propanamide
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N-(2,6-difluoro-3-methylphenyl)propanamide
CID 82820072
N-[(2,3,4-trifluorophenyl)methyl]propanamide
CID 110477463
ethyl 2-(2,3,4-trifluorophenyl)propanoate
CID 117047580
3-(2-chloro-3,4-difluorophenyl)butanoic acid
CID 84698120
4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol
CID 171891860
N-(3,4-difluoro-2-methylphenyl)acetamide
CID 15692403
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2,3,4-trifluoroanilino)acetamide
CID 31675054
ethyl 3-methyl-2-(2,3,4-trifluorophenyl)butanoate
CID 62963748
N-(2,6-difluoro-3-hydroxyphenyl)propanamide
CID 170212075
N-[1-(4-fluorophenyl)-2-methylpropyl]propanamide
CID 60666381

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]propanamide?
The IUPAC name of N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]propanamide (CID 175322647) is N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]propanamide.
What is the SMILES notation for N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]propanamide?
The canonical SMILES for N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]propanamide is CCC(=O)NC(F)c1ccc(F)c(F)c1C.
What is the InChIKey of N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]propanamide?
The InChIKey is GABDYFATLOVOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c1-3-9(16)15-11(14)7-4-5-8(12)10(13)6(7)2/h4-5,11H,3H2,1-2H3,(H,15,16).
What are the key properties of N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]propanamide?
N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]propanamide has a molecular weight of 231.22 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluoro-2-methylphenyl)-fluoromethyl]propanamide is sourced from PubChem (CID 175322647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).