(5-chloro-2-fluorophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone

C12H12Cl2FNO — CID 63396090

IUPAC(5-chloro-2-fluorophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1F)N1CCC(CCl)C1
InChIInChI=1S/C12H12Cl2FNO/c13-6-8-3-4-16(7-8)12(17)10-5-9(14)1-2-11(10)15/h1-2,5,8H,3-4,6-7H2
InChIKeyDZGWMIBZOMKNPU-UHFFFAOYSA-N
MW276.14 g/mol
LogP3.18
Rot. Bonds2

About (5-chloro-2-fluorophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone

(5-chloro-2-fluorophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone (PubChem CID 63396090) has the molecular formula C12H12Cl2FNO and a molecular weight of 276.14 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
PubChem CID63396090
Molecular FormulaC12H12Cl2FNO
Molecular Weight276.14 g/mol
Exact Mass275.03
IUPAC Name(5-chloro-2-fluorophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Cl)ccc1F)N1CCC(CCl)C1
InChIInChI=1S/C12H12Cl2FNO/c13-6-8-3-4-16(7-8)12(17)10-5-9(14)1-2-11(10)15/h1-2,5,8H,3-4,6-7H2
InChIKeyDZGWMIBZOMKNPU-UHFFFAOYSA-N
XLogP3.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 53.18
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

(5-chloro-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61224266
(5-chloro-2-fluorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62372699
[3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 64956102
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-dichlorophenyl)methanone
CID 55030511
(5-chloro-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63165270
(5-chloro-2-fluorophenyl)-(3-chloropiperidin-1-yl)methanone
CID 55187226
(3-tert-butylpyrrolidin-1-yl)-(5-chloro-2-fluorophenyl)methanone
CID 113415072
[3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone
CID 80667046
(5-chloro-2-fluorophenyl)-[4-(2-methoxyethyl)piperidin-1-yl]methanone
CID 53150855
[3-(2-chloroethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 114801193
(4-chloro-2-hydroxyphenyl)-[4-(chloromethyl)piperidin-1-yl]methanone
CID 63398279
(5-chloro-2-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 60674863

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-fluorophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone (CID 63396090) is (5-chloro-2-fluorophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-fluorophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-fluorophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(Cl)ccc1F)N1CCC(CCl)C1.
What is the InChIKey of (5-chloro-2-fluorophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is DZGWMIBZOMKNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FNO/c13-6-8-3-4-16(7-8)12(17)10-5-9(14)1-2-11(10)15/h1-2,5,8H,3-4,6-7H2.
What are the key properties of (5-chloro-2-fluorophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone?
(5-chloro-2-fluorophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 276.14 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 63396090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).