1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine

C14H18BrF2NO — CID 106942259

IUPAC1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine
SMILESCCNC(CC1CCCO1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H18BrF2NO/c1-2-18-12(8-9-4-3-7-19-9)13-11(16)6-5-10(15)14(13)17/h5-6,9,12,18H,2-4,7-8H2,1H3
InChIKeyXOIYMMSNVAACOY-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.95
Rot. Bonds5

About 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine

1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine (PubChem CID 106942259) has the molecular formula C14H18BrF2NO and a molecular weight of 334.20 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine
PubChem CID106942259
Molecular FormulaC14H18BrF2NO
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine
SMILESCCNC(CC1CCCO1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H18BrF2NO/c1-2-18-12(8-9-4-3-7-19-9)13-11(16)6-5-10(15)14(13)17/h5-6,9,12,18H,2-4,7-8H2,1H3
InChIKeyXOIYMMSNVAACOY-UHFFFAOYSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.95
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

1-(3-bromo-2,6-difluorophenyl)-N-methyl-2-(oxan-2-yl)ethanamine
CID 106942992
N-[(3-bromo-2,6-difluorophenyl)-(oxan-2-yl)methyl]ethanamine
CID 106944673
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methoxyethanamine
CID 106942336
1-(2,6-difluoro-3-methylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 115846782
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 106942324
2-cyclopropyl-1-(2,6-difluoro-3-methylphenyl)-N-ethylethanamine
CID 82823061
1-(4,5-dibromothiophen-2-yl)-N-ethyl-2-(oxolan-2-yl)ethanamine
CID 80533971
N-ethyl-3-(oxolan-2-yl)-1-(2,4,6-trifluorophenyl)propan-1-amine
CID 65156525
1-(2-chloro-4,5-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine
CID 107476423
N-ethyl-1-(5-ethylthiophen-2-yl)-2-(oxolan-2-yl)ethanamine
CID 65156624
N-ethyl-1-(5-methylfuran-2-yl)-2-(oxolan-2-yl)ethanamine
CID 65156443
1-(3-bromo-2,6-difluorophenyl)-N-ethylheptan-1-amine
CID 106945022

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine (CID 106942259) is 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine is CCNC(CC1CCCO1)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine?
The InChIKey is XOIYMMSNVAACOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO/c1-2-18-12(8-9-4-3-7-19-9)13-11(16)6-5-10(15)14(13)17/h5-6,9,12,18H,2-4,7-8H2,1H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine?
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine has a molecular weight of 334.20 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 106942259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).