(3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone

C12H13ClFNO2 — CID 63394230

IUPAC(3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(Cl)C2)cc1F
InChIInChI=1S/C12H13ClFNO2/c1-17-11-3-2-8(6-10(11)14)12(16)15-5-4-9(13)7-15/h2-3,6,9H,4-5,7H2,1H3
InChIKeyUMUQIEVTQZWBTP-UHFFFAOYSA-N
MW257.69 g/mol
LogP2.29
Rot. Bonds2

About (3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone

(3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone (PubChem CID 63394230) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is (3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name(3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
PubChem CID63394230
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name(3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(Cl)C2)cc1F
InChIInChI=1S/C12H13ClFNO2/c1-17-11-3-2-8(6-10(11)14)12(16)15-5-4-9(13)7-15/h2-3,6,9H,4-5,7H2,1H3
InChIKeyUMUQIEVTQZWBTP-UHFFFAOYSA-N
XLogP2.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chloropyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79733149
1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55150992
(3-fluoro-4-methoxyphenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501438
(3-fluoro-4-methoxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627165
(3-fluoro-4-methoxyphenyl)-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124892538
[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 121197580
[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 80678015
(3-fluoro-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65418976
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
[4-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 63597078
(3-fluoro-4-methoxyphenyl)-(3-phenylazepan-1-yl)methanone
CID 121146218
(3,4-dimethoxyphenyl)-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]methanone
CID 45188321

Frequently Asked Questions

What is the IUPAC name of (3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone?
The IUPAC name of (3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone (CID 63394230) is (3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for (3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone?
The canonical SMILES for (3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCC(Cl)C2)cc1F.
What is the InChIKey of (3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone?
The InChIKey is UMUQIEVTQZWBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c1-17-11-3-2-8(6-10(11)14)12(16)15-5-4-9(13)7-15/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of (3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone?
(3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone has a molecular weight of 257.69 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 63394230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).