(2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone

C12H13ClFNO — CID 110749738

IUPAC(2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2c(F)cccc2Cl)C1
InChIInChI=1S/C12H13ClFNO/c1-8-5-6-15(7-8)12(16)11-9(13)3-2-4-10(11)14/h2-4,8H,5-7H2,1H3
InChIKeyXHAHFZPTMYWHPY-UHFFFAOYSA-N
MW241.69 g/mol
LogP2.96
Rot. Bonds1

About (2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone

(2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone (PubChem CID 110749738) has the molecular formula C12H13ClFNO and a molecular weight of 241.69 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
PubChem CID110749738
Molecular FormulaC12H13ClFNO
Molecular Weight241.69 g/mol
Exact Mass241.07
IUPAC Name(2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2c(F)cccc2Cl)C1
InChIInChI=1S/C12H13ClFNO/c1-8-5-6-15(7-8)12(16)11-9(13)3-2-4-10(11)14/h2-4,8H,5-7H2,1H3
InChIKeyXHAHFZPTMYWHPY-UHFFFAOYSA-N
XLogP2.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.69
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2-chloro-6-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 17217403
(2-chloro-6-fluorophenyl)-(2-methylmorpholin-4-yl)methanone
CID 52985815
[3-(bromomethyl)pyrrolidin-1-yl]-(2-chloro-6-fluorophenyl)methanone
CID 80667434
(2-chloro-6-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638999
[3-(aminomethyl)piperidin-1-yl]-(2-chloro-6-fluorophenyl)methanone;hydrochloride
CID 119465104
N-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]propanamide
CID 110821572
2-chloro-N-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]propanamide
CID 108567332
(2,6-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 898638
2,2-dichloro-N-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]acetamide
CID 108567322
(2-chloro-6-fluorophenyl)-[(3S)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]methanone
CID 129355694
(4-tert-butylpiperazin-1-yl)-(2-chloro-6-fluorophenyl)methanone
CID 113074834
2-chloro-N-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]benzamide
CID 108550866

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone (CID 110749738) is (2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone is CC1CCN(C(=O)c2c(F)cccc2Cl)C1.
What is the InChIKey of (2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone?
The InChIKey is XHAHFZPTMYWHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO/c1-8-5-6-15(7-8)12(16)11-9(13)3-2-4-10(11)14/h2-4,8H,5-7H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone?
(2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone has a molecular weight of 241.69 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 110749738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).