N-(1-chloropropan-2-yl)-2-(3,4-difluorophenyl)-N-methylacetamide

C12H14ClF2NO — CID 104555783

IUPACN-(1-chloropropan-2-yl)-2-(3,4-difluorophenyl)-N-methylacetamide
SMILESCC(CCl)N(C)C(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H14ClF2NO/c1-8(7-13)16(2)12(17)6-9-3-4-10(14)11(15)5-9/h3-5,8H,6-7H2,1-2H3
InChIKeyPRRLCLMBIUMKAY-UHFFFAOYSA-N
MW261.70 g/mol
LogP2.59
Rot. Bonds4

About N-(1-chloropropan-2-yl)-2-(3,4-difluorophenyl)-N-methylacetamide

N-(1-chloropropan-2-yl)-2-(3,4-difluorophenyl)-N-methylacetamide (PubChem CID 104555783) has the molecular formula C12H14ClF2NO and a molecular weight of 261.70 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-2-(3,4-difluorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-2-(3,4-difluorophenyl)-N-methylacetamide
PubChem CID104555783
Molecular FormulaC12H14ClF2NO
Molecular Weight261.70 g/mol
Exact Mass261.07
IUPAC NameN-(1-chloropropan-2-yl)-2-(3,4-difluorophenyl)-N-methylacetamide
SMILESCC(CCl)N(C)C(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H14ClF2NO/c1-8(7-13)16(2)12(17)6-9-3-4-10(14)11(15)5-9/h3-5,8H,6-7H2,1-2H3
InChIKeyPRRLCLMBIUMKAY-UHFFFAOYSA-N
XLogP2.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.70
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chloropropan-2-yl)-2-(3,4-dimethylphenyl)-N-methylacetamide
CID 104555801
1-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropan-2-amine
CID 104555121
2-(4-chlorophenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 115765069
2-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide
CID 60948624
N-(1-aminopropan-2-yl)-2-(4-fluorophenyl)-N-methylacetamide
CID 115733563
N-(1-chloropropan-2-yl)-4-fluoro-N,3-dimethylbenzamide
CID 104555665
N-(3-bromopropyl)-2-(3,4-difluorophenyl)-N-propan-2-ylacetamide
CID 80662378
N-(5-aminopentyl)-2-(3,4-difluorophenyl)-N-methylacetamide
CID 107206768
2-(3,4-difluorophenyl)-N-[(1R,2R)-2-(dimethylamino)cyclohexyl]-N-methylacetamide
CID 165362286
N-(1-hydroxypropan-2-yl)-N-methyl-2-naphthalen-2-ylacetamide
CID 115765000
2-(3,4-difluorophenyl)-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)acetamide
CID 119454657
2-(3-fluoro-4-methoxyphenyl)-N-(2-hydroxypropyl)-N-methylacetamide
CID 62334421

Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-2-(3,4-difluorophenyl)-N-methylacetamide?
The IUPAC name of N-(1-chloropropan-2-yl)-2-(3,4-difluorophenyl)-N-methylacetamide (CID 104555783) is N-(1-chloropropan-2-yl)-2-(3,4-difluorophenyl)-N-methylacetamide.
What is the SMILES notation for N-(1-chloropropan-2-yl)-2-(3,4-difluorophenyl)-N-methylacetamide?
The canonical SMILES for N-(1-chloropropan-2-yl)-2-(3,4-difluorophenyl)-N-methylacetamide is CC(CCl)N(C)C(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of N-(1-chloropropan-2-yl)-2-(3,4-difluorophenyl)-N-methylacetamide?
The InChIKey is PRRLCLMBIUMKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO/c1-8(7-13)16(2)12(17)6-9-3-4-10(14)11(15)5-9/h3-5,8H,6-7H2,1-2H3.
What are the key properties of N-(1-chloropropan-2-yl)-2-(3,4-difluorophenyl)-N-methylacetamide?
N-(1-chloropropan-2-yl)-2-(3,4-difluorophenyl)-N-methylacetamide has a molecular weight of 261.70 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-2-(3,4-difluorophenyl)-N-methylacetamide is sourced from PubChem (CID 104555783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).