N-(4-bromo-2,5-difluorophenyl)-4-ethylpiperidine-4-carboxamide

C14H17BrF2N2O — CID 107611654

IUPACN-(4-bromo-2,5-difluorophenyl)-4-ethylpiperidine-4-carboxamide
SMILESCCC1(C(=O)Nc2cc(F)c(Br)cc2F)CCNCC1
InChIInChI=1S/C14H17BrF2N2O/c1-2-14(3-5-18-6-4-14)13(20)19-12-8-10(16)9(15)7-11(12)17/h7-8,18H,2-6H2,1H3,(H,19,20)
InChIKeyPYPJNHVFUYMHBZ-UHFFFAOYSA-N
MW347.20 g/mol
LogP3.45
Rot. Bonds3

About N-(4-bromo-2,5-difluorophenyl)-4-ethylpiperidine-4-carboxamide

N-(4-bromo-2,5-difluorophenyl)-4-ethylpiperidine-4-carboxamide (PubChem CID 107611654) has the molecular formula C14H17BrF2N2O and a molecular weight of 347.20 g/mol. Its IUPAC name is N-(4-bromo-2,5-difluorophenyl)-4-ethylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,5-difluorophenyl)-4-ethylpiperidine-4-carboxamide
PubChem CID107611654
Molecular FormulaC14H17BrF2N2O
Molecular Weight347.20 g/mol
Exact Mass346.05
IUPAC NameN-(4-bromo-2,5-difluorophenyl)-4-ethylpiperidine-4-carboxamide
SMILESCCC1(C(=O)Nc2cc(F)c(Br)cc2F)CCNCC1
InChIInChI=1S/C14H17BrF2N2O/c1-2-14(3-5-18-6-4-14)13(20)19-12-8-10(16)9(15)7-11(12)17/h7-8,18H,2-6H2,1H3,(H,19,20)
InChIKeyPYPJNHVFUYMHBZ-UHFFFAOYSA-N
XLogP3.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,5-difluorophenyl)-4-ethylpiperidine-4-carboxamide?
The IUPAC name of N-(4-bromo-2,5-difluorophenyl)-4-ethylpiperidine-4-carboxamide (CID 107611654) is N-(4-bromo-2,5-difluorophenyl)-4-ethylpiperidine-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2,5-difluorophenyl)-4-ethylpiperidine-4-carboxamide?
The canonical SMILES for N-(4-bromo-2,5-difluorophenyl)-4-ethylpiperidine-4-carboxamide is CCC1(C(=O)Nc2cc(F)c(Br)cc2F)CCNCC1.
What is the InChIKey of N-(4-bromo-2,5-difluorophenyl)-4-ethylpiperidine-4-carboxamide?
The InChIKey is PYPJNHVFUYMHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2N2O/c1-2-14(3-5-18-6-4-14)13(20)19-12-8-10(16)9(15)7-11(12)17/h7-8,18H,2-6H2,1H3,(H,19,20).
What are the key properties of N-(4-bromo-2,5-difluorophenyl)-4-ethylpiperidine-4-carboxamide?
N-(4-bromo-2,5-difluorophenyl)-4-ethylpiperidine-4-carboxamide has a molecular weight of 347.20 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,5-difluorophenyl)-4-ethylpiperidine-4-carboxamide is sourced from PubChem (CID 107611654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).