[3-(2-aminoethyl)piperidin-1-yl]-(4-chloro-2,5-difluorophenyl)methanone

C14H17ClF2N2O — CID 82771490

IUPAC[3-(2-aminoethyl)piperidin-1-yl]-(4-chloro-2,5-difluorophenyl)methanone
SMILESNCCC1CCCN(C(=O)c2cc(F)c(Cl)cc2F)C1
InChIInChI=1S/C14H17ClF2N2O/c15-11-7-12(16)10(6-13(11)17)14(20)19-5-1-2-9(8-19)3-4-18/h6-7,9H,1-5,8,18H2
InChIKeyPWBQGPFLEACNJU-UHFFFAOYSA-N
MW302.75 g/mol
LogP2.82
Rot. Bonds3

About [3-(2-aminoethyl)piperidin-1-yl]-(4-chloro-2,5-difluorophenyl)methanone

[3-(2-aminoethyl)piperidin-1-yl]-(4-chloro-2,5-difluorophenyl)methanone (PubChem CID 82771490) has the molecular formula C14H17ClF2N2O and a molecular weight of 302.75 g/mol. Its IUPAC name is [3-(2-aminoethyl)piperidin-1-yl]-(4-chloro-2,5-difluorophenyl)methanone.

Molecular Properties

Compound Name[3-(2-aminoethyl)piperidin-1-yl]-(4-chloro-2,5-difluorophenyl)methanone
PubChem CID82771490
Molecular FormulaC14H17ClF2N2O
Molecular Weight302.75 g/mol
Exact Mass302.10
IUPAC Name[3-(2-aminoethyl)piperidin-1-yl]-(4-chloro-2,5-difluorophenyl)methanone
SMILESNCCC1CCCN(C(=O)c2cc(F)c(Cl)cc2F)C1
InChIInChI=1S/C14H17ClF2N2O/c15-11-7-12(16)10(6-13(11)17)14(20)19-5-1-2-9(8-19)3-4-18/h6-7,9H,1-5,8,18H2
InChIKeyPWBQGPFLEACNJU-UHFFFAOYSA-N
XLogP2.82
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.75
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[3-(2-aminoethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone
CID 117044955
[3-(2-aminoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone;hydrochloride
CID 120727536
(4-chloro-2,5-difluorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 82772196
1-(4-chloro-2,5-difluorobenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 82773087
(3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride
CID 119380155
[3-(2-aminoethyl)piperidin-1-yl]-(3,5-difluorophenyl)methanone
CID 63765932
(4-chloro-2,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 82772045
[3-(2-aminoethyl)piperidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 102884020
[3-(2-aminoethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 120727748
(5-chloro-2-fluorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62372699
[3-(aminomethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone
CID 117044940
[3-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
CID 120727640

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-(4-chloro-2,5-difluorophenyl)methanone?
The IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-(4-chloro-2,5-difluorophenyl)methanone (CID 82771490) is [3-(2-aminoethyl)piperidin-1-yl]-(4-chloro-2,5-difluorophenyl)methanone.
What is the SMILES notation for [3-(2-aminoethyl)piperidin-1-yl]-(4-chloro-2,5-difluorophenyl)methanone?
The canonical SMILES for [3-(2-aminoethyl)piperidin-1-yl]-(4-chloro-2,5-difluorophenyl)methanone is NCCC1CCCN(C(=O)c2cc(F)c(Cl)cc2F)C1.
What is the InChIKey of [3-(2-aminoethyl)piperidin-1-yl]-(4-chloro-2,5-difluorophenyl)methanone?
The InChIKey is PWBQGPFLEACNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF2N2O/c15-11-7-12(16)10(6-13(11)17)14(20)19-5-1-2-9(8-19)3-4-18/h6-7,9H,1-5,8,18H2.
What are the key properties of [3-(2-aminoethyl)piperidin-1-yl]-(4-chloro-2,5-difluorophenyl)methanone?
[3-(2-aminoethyl)piperidin-1-yl]-(4-chloro-2,5-difluorophenyl)methanone has a molecular weight of 302.75 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)piperidin-1-yl]-(4-chloro-2,5-difluorophenyl)methanone is sourced from PubChem (CID 82771490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).