N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine

C14H14BrF2NS — CID 106263333

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
SMILESCCC(NCc1c(F)ccc(Br)c1F)c1cccs1
InChIInChI=1S/C14H14BrF2NS/c1-2-12(13-4-3-7-19-13)18-8-9-11(16)6-5-10(15)14(9)17/h3-7,12,18H,2,8H2,1H3
InChIKeyXAWUVTQJANRNQD-UHFFFAOYSA-N
MW346.24 g/mol
LogP5.03
Rot. Bonds5

About N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine

N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine (PubChem CID 106263333) has the molecular formula C14H14BrF2NS and a molecular weight of 346.24 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
PubChem CID106263333
Molecular FormulaC14H14BrF2NS
Molecular Weight346.24 g/mol
Exact Mass345.00
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
SMILESCCC(NCc1c(F)ccc(Br)c1F)c1cccs1
InChIInChI=1S/C14H14BrF2NS/c1-2-12(13-4-3-7-19-13)18-8-9-11(16)6-5-10(15)14(9)17/h3-7,12,18H,2,8H2,1H3
InChIKeyXAWUVTQJANRNQD-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.24
LogP ≤ 55.03
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

(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 114165699
N-[(2-bromophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 61057752
N-[(4-fluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 43201345
N-[(3-bromo-5-fluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 79710933
N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine
CID 106263388
2,6-difluoro-4-[(1-thiophen-2-ylpropylamino)methyl]phenol
CID 79831318
N-[(2,4-difluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 61057095
N-[(4-bromo-3-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 81436822
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-methoxybutan-2-amine
CID 114165683
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-phenylethanamine
CID 106263465
N-[(3,5-dichlorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 61057881
N-[(2-chloro-5-fluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 102609818

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine (CID 106263333) is N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine is CCC(NCc1c(F)ccc(Br)c1F)c1cccs1.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine?
The InChIKey is XAWUVTQJANRNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2NS/c1-2-12(13-4-3-7-19-13)18-8-9-11(16)6-5-10(15)14(9)17/h3-7,12,18H,2,8H2,1H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine has a molecular weight of 346.24 g/mol, XLogP of 5.03, 5 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)methyl]-1-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 106263333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).