2,2-difluoro-3-(4-methylphenyl)propanoyl chloride

C10H9ClF2O — CID 105473373

IUPAC2,2-difluoro-3-(4-methylphenyl)propanoyl chloride
SMILESCc1ccc(CC(F)(F)C(=O)Cl)cc1
InChIInChI=1S/C10H9ClF2O/c1-7-2-4-8(5-3-7)6-10(12,13)9(11)14/h2-5H,6H2,1H3
InChIKeyHRWBEOJAUARDPD-UHFFFAOYSA-N
MW218.63 g/mol
LogP2.94
Rot. Bonds3

About 2,2-difluoro-3-(4-methylphenyl)propanoyl chloride

2,2-difluoro-3-(4-methylphenyl)propanoyl chloride (PubChem CID 105473373) has the molecular formula C10H9ClF2O and a molecular weight of 218.63 g/mol. Its IUPAC name is 2,2-difluoro-3-(4-methylphenyl)propanoyl chloride.

Molecular Properties

Compound Name2,2-difluoro-3-(4-methylphenyl)propanoyl chloride
PubChem CID105473373
Molecular FormulaC10H9ClF2O
Molecular Weight218.63 g/mol
Exact Mass218.03
IUPAC Name2,2-difluoro-3-(4-methylphenyl)propanoyl chloride
SMILESCc1ccc(CC(F)(F)C(=O)Cl)cc1
InChIInChI=1S/C10H9ClF2O/c1-7-2-4-8(5-3-7)6-10(12,13)9(11)14/h2-5H,6H2,1H3
InChIKeyHRWBEOJAUARDPD-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.63
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluoropropyl)-4-methylbenzene;ethane;methanol
CID 143347604
ethane;1-methyl-4-(2,2,2-trifluoroethyl)benzene
CID 143144792
2,2-difluoro-3-(4-methylphenyl)propanal
CID 105440973
3,3-dimethyl-4-(4-methylphenyl)butan-2-one
CID 15767343
3-(4-ethylphenyl)-2,2-difluoropropanoic acid
CID 116838202
[2,2-dimethyl-3-(4-methylphenyl)propyl]urea
CID 20825966
1-[2,2-bis(chloromethyl)-3-(4-methylphenyl)propyl]-4-methylbenzene
CID 134888789
1-(2,2-difluoro-2-isocyanatoethyl)-4-methylbenzene
CID 105450438
ethyl 2-(aminomethyl)-2-[(4-methylphenyl)methyl]pentanoate
CID 106488221
2,2,3,3-tetrafluoro-N-[(4-methylphenyl)methyl]propanamide
CID 103731962
dichloro(difluoro)methane;1,4-xylene
CID 161479390
2-(4-methylphenyl)acetic acid;2-(4-methylphenyl)acetyl chloride
CID 88841488

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(4-methylphenyl)propanoyl chloride?
The IUPAC name of 2,2-difluoro-3-(4-methylphenyl)propanoyl chloride (CID 105473373) is 2,2-difluoro-3-(4-methylphenyl)propanoyl chloride.
What is the SMILES notation for 2,2-difluoro-3-(4-methylphenyl)propanoyl chloride?
The canonical SMILES for 2,2-difluoro-3-(4-methylphenyl)propanoyl chloride is Cc1ccc(CC(F)(F)C(=O)Cl)cc1.
What is the InChIKey of 2,2-difluoro-3-(4-methylphenyl)propanoyl chloride?
The InChIKey is HRWBEOJAUARDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O/c1-7-2-4-8(5-3-7)6-10(12,13)9(11)14/h2-5H,6H2,1H3.
What are the key properties of 2,2-difluoro-3-(4-methylphenyl)propanoyl chloride?
2,2-difluoro-3-(4-methylphenyl)propanoyl chloride has a molecular weight of 218.63 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(4-methylphenyl)propanoyl chloride is sourced from PubChem (CID 105473373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).