(4-tert-butylphenyl)-(3-chloropiperidin-1-yl)methanone

C16H22ClNO — CID 63392824

IUPAC(4-tert-butylphenyl)-(3-chloropiperidin-1-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCC(Cl)C2)cc1
InChIInChI=1S/C16H22ClNO/c1-16(2,3)13-8-6-12(7-9-13)15(19)18-10-4-5-14(17)11-18/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyJZBKJCFCVWXLOG-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.83
Rot. Bonds1

About (4-tert-butylphenyl)-(3-chloropiperidin-1-yl)methanone

(4-tert-butylphenyl)-(3-chloropiperidin-1-yl)methanone (PubChem CID 63392824) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(3-chloropiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-(3-chloropiperidin-1-yl)methanone
PubChem CID63392824
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name(4-tert-butylphenyl)-(3-chloropiperidin-1-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCC(Cl)C2)cc1
InChIInChI=1S/C16H22ClNO/c1-16(2,3)13-8-6-12(7-9-13)15(19)18-10-4-5-14(17)11-18/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyJZBKJCFCVWXLOG-UHFFFAOYSA-N
XLogP3.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.83
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

(4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 63393021
(3-aminopiperidin-1-yl)-(4-tert-butylphenyl)methanone;hydrochloride
CID 75526663
(3-chloropiperidin-1-yl)-[4-(dimethylamino)phenyl]methanone
CID 63393268
(4-tert-butylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58949513
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 121450401
(4-tert-butylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 159043850
(4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413934
(3-chloropiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
CID 63393138
(4-amino-3-methylpiperidin-1-yl)-(4-tert-butylphenyl)methanone
CID 79879858
(3-chloropiperidin-1-yl)-(3,5-dihydroxyphenyl)methanone
CID 107705861

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-(3-chloropiperidin-1-yl)methanone?
The IUPAC name of (4-tert-butylphenyl)-(3-chloropiperidin-1-yl)methanone (CID 63392824) is (4-tert-butylphenyl)-(3-chloropiperidin-1-yl)methanone.
What is the SMILES notation for (4-tert-butylphenyl)-(3-chloropiperidin-1-yl)methanone?
The canonical SMILES for (4-tert-butylphenyl)-(3-chloropiperidin-1-yl)methanone is CC(C)(C)c1ccc(C(=O)N2CCCC(Cl)C2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-(3-chloropiperidin-1-yl)methanone?
The InChIKey is JZBKJCFCVWXLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-16(2,3)13-8-6-12(7-9-13)15(19)18-10-4-5-14(17)11-18/h6-9,14H,4-5,10-11H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-(3-chloropiperidin-1-yl)methanone?
(4-tert-butylphenyl)-(3-chloropiperidin-1-yl)methanone has a molecular weight of 279.81 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(3-chloropiperidin-1-yl)methanone is sourced from PubChem (CID 63392824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).