(3-chloropiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone

C13H15ClFNO — CID 63393138

IUPAC(3-chloropiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCC(Cl)C2)cc1F
InChIInChI=1S/C13H15ClFNO/c1-9-4-5-10(7-12(9)15)13(17)16-6-2-3-11(14)8-16/h4-5,7,11H,2-3,6,8H2,1H3
InChIKeyKRVSSBBTTCHQQD-UHFFFAOYSA-N
MW255.72 g/mol
LogP2.98
Rot. Bonds1

About (3-chloropiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone

(3-chloropiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone (PubChem CID 63393138) has the molecular formula C13H15ClFNO and a molecular weight of 255.72 g/mol. Its IUPAC name is (3-chloropiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name(3-chloropiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
PubChem CID63393138
Molecular FormulaC13H15ClFNO
Molecular Weight255.72 g/mol
Exact Mass255.08
IUPAC Name(3-chloropiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCC(Cl)C2)cc1F
InChIInChI=1S/C13H15ClFNO/c1-9-4-5-10(7-12(9)15)13(17)16-6-2-3-11(14)8-16/h4-5,7,11H,2-3,6,8H2,1H3
InChIKeyKRVSSBBTTCHQQD-UHFFFAOYSA-N
XLogP2.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 52.98
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

(3-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
CID 61297571
(3-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 63393366
(3-fluoro-4-methylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66262037
1-(3-fluoro-4-methylbenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77041999
(3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 63393046
(4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
CID 114683526
(4-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119374600
[4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 106838877
(3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 63394230
(4-tert-butylphenyl)-(3-chloropiperidin-1-yl)methanone
CID 63392824
(3-chloropiperidin-1-yl)-[4-(dimethylamino)phenyl]methanone
CID 63393268
(3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224293

Frequently Asked Questions

What is the IUPAC name of (3-chloropiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone?
The IUPAC name of (3-chloropiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone (CID 63393138) is (3-chloropiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for (3-chloropiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone?
The canonical SMILES for (3-chloropiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCCC(Cl)C2)cc1F.
What is the InChIKey of (3-chloropiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone?
The InChIKey is KRVSSBBTTCHQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO/c1-9-4-5-10(7-12(9)15)13(17)16-6-2-3-11(14)8-16/h4-5,7,11H,2-3,6,8H2,1H3.
What are the key properties of (3-chloropiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone?
(3-chloropiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone has a molecular weight of 255.72 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloropiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 63393138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).