N-[(3-bromo-2,6-difluorophenyl)-(oxan-2-yl)methyl]ethanamine

C14H18BrF2NO — CID 106944673

IUPACN-[(3-bromo-2,6-difluorophenyl)-(oxan-2-yl)methyl]ethanamine
SMILESCCNC(c1c(F)ccc(Br)c1F)C1CCCCO1
InChIInChI=1S/C14H18BrF2NO/c1-2-18-14(11-5-3-4-8-19-11)12-10(16)7-6-9(15)13(12)17/h6-7,11,14,18H,2-5,8H2,1H3
InChIKeyOXPYHNAXYZBRQQ-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.95
Rot. Bonds4

About N-[(3-bromo-2,6-difluorophenyl)-(oxan-2-yl)methyl]ethanamine

N-[(3-bromo-2,6-difluorophenyl)-(oxan-2-yl)methyl]ethanamine (PubChem CID 106944673) has the molecular formula C14H18BrF2NO and a molecular weight of 334.20 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)-(oxan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)-(oxan-2-yl)methyl]ethanamine
PubChem CID106944673
Molecular FormulaC14H18BrF2NO
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)-(oxan-2-yl)methyl]ethanamine
SMILESCCNC(c1c(F)ccc(Br)c1F)C1CCCCO1
InChIInChI=1S/C14H18BrF2NO/c1-2-18-14(11-5-3-4-8-19-11)12-10(16)7-6-9(15)13(12)17/h6-7,11,14,18H,2-5,8H2,1H3
InChIKeyOXPYHNAXYZBRQQ-UHFFFAOYSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

N-[(3-bromo-2,6-difluorophenyl)-(2-methylcyclopentyl)methyl]ethanamine
CID 107191861
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine
CID 106942259
N-[(3-bromo-2,6-difluorophenyl)-(2-methylcyclopropyl)methyl]ethanamine
CID 106942650
1-(3-bromo-2,6-difluorophenyl)-N-methyl-2-(oxan-2-yl)ethanamine
CID 106942992
N-[(2,5-difluorophenyl)-(oxolan-2-yl)methyl]ethanamine
CID 43490214
N-[(3,5-difluorophenyl)-(oxolan-2-yl)methyl]ethanamine
CID 65328304
N-[(2-bromo-4,5-dimethoxyphenyl)-(oxan-2-yl)methyl]ethanamine
CID 62213531
N-[oxolan-2-yl-(2,3,5,6-tetramethylphenyl)methyl]ethanamine
CID 43490967
2-(3-bromo-2,6-difluorophenyl)-1-(oxolan-2-yl)ethanamine
CID 106267560
N-[(3-bromo-4-propoxyphenyl)-(oxan-2-yl)methyl]ethanamine
CID 104658037
2-(2,5-difluorophenyl)-N-ethyl-1-(oxan-2-yl)ethanamine
CID 115809974
N-[(3,4-difluorophenyl)-(oxan-2-yl)methyl]propan-1-amine
CID 62213882

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(oxan-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(oxan-2-yl)methyl]ethanamine (CID 106944673) is N-[(3-bromo-2,6-difluorophenyl)-(oxan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)-(oxan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)-(oxan-2-yl)methyl]ethanamine is CCNC(c1c(F)ccc(Br)c1F)C1CCCCO1.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)-(oxan-2-yl)methyl]ethanamine?
The InChIKey is OXPYHNAXYZBRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO/c1-2-18-14(11-5-3-4-8-19-11)12-10(16)7-6-9(15)13(12)17/h6-7,11,14,18H,2-5,8H2,1H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)-(oxan-2-yl)methyl]ethanamine?
N-[(3-bromo-2,6-difluorophenyl)-(oxan-2-yl)methyl]ethanamine has a molecular weight of 334.20 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)-(oxan-2-yl)methyl]ethanamine is sourced from PubChem (CID 106944673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).