1-(4-bromo-2,5-difluorophenyl)-2-cycloheptyl-N-ethylethanamine

C17H24BrF2N — CID 114457690

IUPAC1-(4-bromo-2,5-difluorophenyl)-2-cycloheptyl-N-ethylethanamine
SMILESCCNC(CC1CCCCCC1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C17H24BrF2N/c1-2-21-17(9-12-7-5-3-4-6-8-12)13-10-16(20)14(18)11-15(13)19/h10-12,17,21H,2-9H2,1H3
InChIKeyWXJWNAKEHQRBIB-UHFFFAOYSA-N
MW360.29 g/mol
LogP5.74
Rot. Bonds5

About 1-(4-bromo-2,5-difluorophenyl)-2-cycloheptyl-N-ethylethanamine

1-(4-bromo-2,5-difluorophenyl)-2-cycloheptyl-N-ethylethanamine (PubChem CID 114457690) has the molecular formula C17H24BrF2N and a molecular weight of 360.29 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)-2-cycloheptyl-N-ethylethanamine.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)-2-cycloheptyl-N-ethylethanamine
PubChem CID114457690
Molecular FormulaC17H24BrF2N
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC Name1-(4-bromo-2,5-difluorophenyl)-2-cycloheptyl-N-ethylethanamine
SMILESCCNC(CC1CCCCCC1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C17H24BrF2N/c1-2-21-17(9-12-7-5-3-4-6-8-12)13-10-16(20)14(18)11-15(13)19/h10-12,17,21H,2-9H2,1H3
InChIKeyWXJWNAKEHQRBIB-UHFFFAOYSA-N
XLogP5.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.29
LogP ≤ 55.74
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

2-cyclopentyl-N-ethyl-1-(2,4,5-trifluorophenyl)ethanamine
CID 103302742
1-(4-chloro-2-fluorophenyl)-2-cyclohexyl-N-ethylethanamine
CID 63418000
2-cyclohexyl-N-ethyl-1-(2-fluoro-5-methylphenyl)ethanamine
CID 115842003
1-(2-bromo-4-fluorophenyl)-2-cyclopentyl-N-ethylethanamine
CID 115847237
[2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane
CID 114458768
2-cyclohexyl-1-(2,5-dibromophenyl)-N-ethylethanamine
CID 43489649
1-(2-bromo-4-methoxyphenyl)-2-cycloheptyl-N-ethylethanamine
CID 114457634
2-cyclobutyl-N-ethyl-1-(2-fluoro-4,5-dimethoxyphenyl)ethanamine
CID 103163113
2-cyclohexyl-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine
CID 43493192
1-(2-bromo-5-methoxyphenyl)-2-cyclopentyl-N-ethylethanamine
CID 105138866
N-[1-(5-bromo-2-fluorophenyl)-2-cyclohexylethyl]propan-1-amine
CID 114895057
1-(3-bromo-4-fluorophenyl)-3-cyclohexyl-N-ethylpropan-1-amine
CID 79746697

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-2-cycloheptyl-N-ethylethanamine?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-2-cycloheptyl-N-ethylethanamine (CID 114457690) is 1-(4-bromo-2,5-difluorophenyl)-2-cycloheptyl-N-ethylethanamine.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)-2-cycloheptyl-N-ethylethanamine?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)-2-cycloheptyl-N-ethylethanamine is CCNC(CC1CCCCCC1)c1cc(F)c(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)-2-cycloheptyl-N-ethylethanamine?
The InChIKey is WXJWNAKEHQRBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrF2N/c1-2-21-17(9-12-7-5-3-4-6-8-12)13-10-16(20)14(18)11-15(13)19/h10-12,17,21H,2-9H2,1H3.
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)-2-cycloheptyl-N-ethylethanamine?
1-(4-bromo-2,5-difluorophenyl)-2-cycloheptyl-N-ethylethanamine has a molecular weight of 360.29 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluorophenyl)-2-cycloheptyl-N-ethylethanamine is sourced from PubChem (CID 114457690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).