2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetyl chloride

C12H12Cl2FNO — CID 148838522

IUPAC2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetyl chloride
SMILESO=C(Cl)CC1CCN(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C12H12Cl2FNO/c13-10-2-1-9(6-11(10)15)16-4-3-8(7-16)5-12(14)17/h1-2,6,8H,3-5,7H2
InChIKeyOVBJKVIPYDOFTN-UHFFFAOYSA-N
MW276.14 g/mol
LogP3.46
Rot. Bonds3

About 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetyl chloride

2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetyl chloride (PubChem CID 148838522) has the molecular formula C12H12Cl2FNO and a molecular weight of 276.14 g/mol. Its IUPAC name is 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetyl chloride.

Molecular Properties

Compound Name2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetyl chloride
PubChem CID148838522
Molecular FormulaC12H12Cl2FNO
Molecular Weight276.14 g/mol
Exact Mass275.03
IUPAC Name2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetyl chloride
SMILESO=C(Cl)CC1CCN(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C12H12Cl2FNO/c13-10-2-1-9(6-11(10)15)16-4-3-8(7-16)5-12(14)17/h1-2,6,8H,3-5,7H2
InChIKeyOVBJKVIPYDOFTN-UHFFFAOYSA-N
XLogP3.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxamide;sulfane
CID 161148090
3-[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid
CID 122066406
N-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]methyl]ethanamine
CID 54792830
[1-(3-fluoro-4-methylphenyl)pyrrolidin-3-yl]methanol
CID 64865831
3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-(methylamino)propanoic acid
CID 83981643
methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
CID 83981606
N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-2-(tetrazol-1-yl)acetamide
CID 75470219
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110908059
(3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 155312513
1-(3,4-dichlorophenyl)-2-[1-(furan-3-yl)pyrrolidin-3-yl]ethanone
CID 67353486
methyl 2-amino-3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
CID 83981608
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetyl chloride?
The IUPAC name of 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetyl chloride (CID 148838522) is 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetyl chloride.
What is the SMILES notation for 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetyl chloride?
The canonical SMILES for 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetyl chloride is O=C(Cl)CC1CCN(c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetyl chloride?
The InChIKey is OVBJKVIPYDOFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FNO/c13-10-2-1-9(6-11(10)15)16-4-3-8(7-16)5-12(14)17/h1-2,6,8H,3-5,7H2.
What are the key properties of 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetyl chloride?
2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetyl chloride has a molecular weight of 276.14 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetyl chloride is sourced from PubChem (CID 148838522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).