1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine

C11H11BrF5N — CID 106942324

IUPAC1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine
SMILESCCNC(CC(F)(F)F)c1c(F)ccc(Br)c1F
InChIInChI=1S/C11H11BrF5N/c1-2-18-8(5-11(15,16)17)9-7(13)4-3-6(12)10(9)14/h3-4,8,18H,2,5H2,1H3
InChIKeyQUVVPAPYAGXCEB-UHFFFAOYSA-N
MW332.11 g/mol
LogP4.33
Rot. Bonds4

About 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine

1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine (PubChem CID 106942324) has the molecular formula C11H11BrF5N and a molecular weight of 332.11 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine
PubChem CID106942324
Molecular FormulaC11H11BrF5N
Molecular Weight332.11 g/mol
Exact Mass331.00
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine
SMILESCCNC(CC(F)(F)F)c1c(F)ccc(Br)c1F
InChIInChI=1S/C11H11BrF5N/c1-2-18-8(5-11(15,16)17)9-7(13)4-3-6(12)10(9)14/h3-4,8,18H,2,5H2,1H3
InChIKeyQUVVPAPYAGXCEB-UHFFFAOYSA-N
XLogP4.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.11
LogP ≤ 54.33
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-(2,6-difluoro-3-methylphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 82823040
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methoxyethanamine
CID 106942336
1-(3-bromo-2,6-difluorophenyl)-N-ethylheptan-1-amine
CID 106945022
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
CID 106942556
[1-(3-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]hydrazine
CID 106945388
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine
CID 106942259
N-[(3-bromo-2,6-difluorophenyl)-(4-chlorophenyl)methyl]ethanamine
CID 106942191
N-[(3-bromo-2,6-difluorophenyl)-(4-iodophenyl)methyl]ethanamine
CID 106944919
1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine
CID 106942793
1-(2,6-difluoro-4-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 54880574
N-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine
CID 106942553
N-[(3-bromo-2,6-difluorophenyl)-(2-methylcyclopropyl)methyl]ethanamine
CID 106942650

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine (CID 106942324) is 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine is CCNC(CC(F)(F)F)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine?
The InChIKey is QUVVPAPYAGXCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF5N/c1-2-18-8(5-11(15,16)17)9-7(13)4-3-6(12)10(9)14/h3-4,8,18H,2,5H2,1H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine?
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine has a molecular weight of 332.11 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 106942324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).