(3-chloro-4-fluorophenyl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone

C16H21ClFNO2 — CID 70783009

IUPAC(3-chloro-4-fluorophenyl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone
SMILESCOCCCC1CCCN(C(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H21ClFNO2/c1-21-9-3-5-12-4-2-8-19(11-12)16(20)13-6-7-15(18)14(17)10-13/h6-7,10,12H,2-5,8-9,11H2,1H3
InChIKeyVNNGMSRETMKLAI-UHFFFAOYSA-N
MW313.80 g/mol
LogP3.76
Rot. Bonds5

About (3-chloro-4-fluorophenyl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone (PubChem CID 70783009) has the molecular formula C16H21ClFNO2 and a molecular weight of 313.80 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone
PubChem CID70783009
Molecular FormulaC16H21ClFNO2
Molecular Weight313.80 g/mol
Exact Mass313.12
IUPAC Name(3-chloro-4-fluorophenyl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone
SMILESCOCCCC1CCCN(C(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H21ClFNO2/c1-21-9-3-5-12-4-2-8-19(11-12)16(20)13-6-7-15(18)14(17)10-13/h6-7,10,12H,2-5,8-9,11H2,1H3
InChIKeyVNNGMSRETMKLAI-UHFFFAOYSA-N
XLogP3.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(difluoromethoxy)phenyl]-[3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 70775695
(5-fluoro-2-methylphenyl)-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 96572024
(4-bromo-3-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113259178
[3-(bromomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82880080
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82878692
(6-chloro-2-methylquinolin-4-yl)-[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97138571
(2-ethylpyrazol-3-yl)-[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97134062
2-[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]acetic acid
CID 82875827
(3-chloro-4-hydroxyphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62371633
[3-(1-aminoethyl)piperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879665
(3-bromo-4-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103841992
ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate
CID 46942756

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone (CID 70783009) is (3-chloro-4-fluorophenyl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone is COCCCC1CCCN(C(=O)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone?
The InChIKey is VNNGMSRETMKLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO2/c1-21-9-3-5-12-4-2-8-19(11-12)16(20)13-6-7-15(18)14(17)10-13/h6-7,10,12H,2-5,8-9,11H2,1H3.
What are the key properties of (3-chloro-4-fluorophenyl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone has a molecular weight of 313.80 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 70783009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).