(3-chloro-4-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone

C14H17ClFNO — CID 102961602

IUPAC(3-chloro-4-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone
SMILESCc1cc(F)cc(C(=O)N2CCC(C)C(Cl)C2)c1
InChIInChI=1S/C14H17ClFNO/c1-9-5-11(7-12(16)6-9)14(18)17-4-3-10(2)13(15)8-17/h5-7,10,13H,3-4,8H2,1-2H3
InChIKeyVVSJKJPBZBMZTP-UHFFFAOYSA-N
MW269.75 g/mol
LogP3.22
Rot. Bonds1

About (3-chloro-4-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone

(3-chloro-4-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone (PubChem CID 102961602) has the molecular formula C14H17ClFNO and a molecular weight of 269.75 g/mol. Its IUPAC name is (3-chloro-4-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone.

Molecular Properties

Compound Name(3-chloro-4-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone
PubChem CID102961602
Molecular FormulaC14H17ClFNO
Molecular Weight269.75 g/mol
Exact Mass269.10
IUPAC Name(3-chloro-4-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone
SMILESCc1cc(F)cc(C(=O)N2CCC(C)C(Cl)C2)c1
InChIInChI=1S/C14H17ClFNO/c1-9-5-11(7-12(16)6-9)14(18)17-4-3-10(2)13(15)8-17/h5-7,10,13H,3-4,8H2,1-2H3
InChIKeyVVSJKJPBZBMZTP-UHFFFAOYSA-N
XLogP3.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 53.22
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-fluoro-5-methylphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901004
(4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone
CID 114683510
(4-chloro-3-methylpiperidin-1-yl)-(3,5-dimethylphenyl)methanone
CID 114683018
(4-chloro-3-fluorophenyl)-(3-chloro-4-methylpiperidin-1-yl)methanone
CID 107994389
1-(3-fluoro-5-methylbenzoyl)piperidine-4-carboxamide
CID 119138735
(3-fluoro-5-methylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559740
(3-chloro-4-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 102961430
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(3,5-difluorophenyl)methanone
CID 114960673
(3-chloro-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 102961379
(3-fluoro-5-methylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538422
[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
CID 113396040
(3-chloro-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 102961716

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone?
The IUPAC name of (3-chloro-4-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone (CID 102961602) is (3-chloro-4-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone.
What is the SMILES notation for (3-chloro-4-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone?
The canonical SMILES for (3-chloro-4-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone is Cc1cc(F)cc(C(=O)N2CCC(C)C(Cl)C2)c1.
What is the InChIKey of (3-chloro-4-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone?
The InChIKey is VVSJKJPBZBMZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO/c1-9-5-11(7-12(16)6-9)14(18)17-4-3-10(2)13(15)8-17/h5-7,10,13H,3-4,8H2,1-2H3.
What are the key properties of (3-chloro-4-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone?
(3-chloro-4-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone has a molecular weight of 269.75 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone is sourced from PubChem (CID 102961602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).