1-[4-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylethanamine

C16H16ClF2N — CID 107476887

IUPAC1-[4-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(-c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C16H16ClF2N/c1-3-20-10(2)11-4-6-12(7-5-11)13-8-15(18)16(19)9-14(13)17/h4-10,20H,3H2,1-2H3
InChIKeyZKLZOJYWNLGSOR-UHFFFAOYSA-N
MW295.76 g/mol
LogP4.96
Rot. Bonds4

About 1-[4-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylethanamine

1-[4-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylethanamine (PubChem CID 107476887) has the molecular formula C16H16ClF2N and a molecular weight of 295.76 g/mol. Its IUPAC name is 1-[4-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylethanamine
PubChem CID107476887
Molecular FormulaC16H16ClF2N
Molecular Weight295.76 g/mol
Exact Mass295.09
IUPAC Name1-[4-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(-c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C16H16ClF2N/c1-3-20-10(2)11-4-6-12(7-5-11)13-8-15(18)16(19)9-14(13)17/h4-10,20H,3H2,1-2H3
InChIKeyZKLZOJYWNLGSOR-UHFFFAOYSA-N
XLogP4.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.76
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-chloro-4,5-dimethylphenyl)phenyl]-N-ethylethanamine
CID 115484394
1-[3-(3-chloro-4-fluorophenyl)phenyl]-N-ethylethanamine
CID 115504411
N-[1-[4-(2,4-dichlorophenyl)phenyl]ethyl]propan-1-amine
CID 63428205
1-[3-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylpropan-1-amine
CID 107476919
N-ethyl-1-(4-fluorophenyl)ethanamine
CID 21251078
1-[2-chloro-4-(2-chloro-4-fluorophenyl)phenyl]-N-ethylethanamine
CID 82782480
1-[2-chloro-4-(2,4-difluorophenyl)phenyl]-N-ethylethanamine
CID 82783500
1-(4-chloro-3-methylphenyl)-N-ethylethanamine
CID 115781009
N-[(4-chloro-2,5-difluorophenyl)-(4-methylphenyl)methyl]ethanamine
CID 82782197
1-[4-(4-butan-2-ylphenyl)phenyl]-N-ethylethanamine
CID 63424435
N-[(4-chlorophenyl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43488972
1-[2-chloro-4-(2-chloro-4,5-difluorophenyl)phenyl]-N-methylmethanamine
CID 107476855

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylethanamine (CID 107476887) is 1-[4-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylethanamine is CCNC(C)c1ccc(-c2cc(F)c(F)cc2Cl)cc1.
What is the InChIKey of 1-[4-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylethanamine?
The InChIKey is ZKLZOJYWNLGSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2N/c1-3-20-10(2)11-4-6-12(7-5-11)13-8-15(18)16(19)9-14(13)17/h4-10,20H,3H2,1-2H3.
What are the key properties of 1-[4-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylethanamine?
1-[4-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylethanamine has a molecular weight of 295.76 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-4,5-difluorophenyl)phenyl]-N-ethylethanamine is sourced from PubChem (CID 107476887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).