N-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine

C14H14Br2FNS — CID 80535409

IUPACN-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(Br)s1)c1ccccc1F
InChIInChI=1S/C14H14Br2FNS/c1-2-7-18-13(9-5-3-4-6-11(9)17)12-8-10(15)14(16)19-12/h3-6,8,13,18H,2,7H2,1H3
InChIKeyPPDDTQMPGNDZDX-UHFFFAOYSA-N
MW407.15 g/mol
LogP5.50
Rot. Bonds5

About N-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine

N-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine (PubChem CID 80535409) has the molecular formula C14H14Br2FNS and a molecular weight of 407.15 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
PubChem CID80535409
Molecular FormulaC14H14Br2FNS
Molecular Weight407.15 g/mol
Exact Mass404.92
IUPAC NameN-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(Br)s1)c1ccccc1F
InChIInChI=1S/C14H14Br2FNS/c1-2-7-18-13(9-5-3-4-6-11(9)17)12-8-10(15)14(16)19-12/h3-6,8,13,18H,2,7H2,1H3
InChIKeyPPDDTQMPGNDZDX-UHFFFAOYSA-N
XLogP5.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.15
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 80534014
N-[(4,5-dibromothiophen-2-yl)-(2-ethoxyphenyl)methyl]propan-1-amine
CID 80532533
N-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
CID 61102833
N-[1-benzothiophen-3-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 80533744
N-[(2-bromo-3-fluorophenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine
CID 102827933
N-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 107096598
N-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine
CID 79992525
N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 107998849
N-[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(2-fluorophenyl)methyl]propan-1-amine
CID 115827907
N-[(2-bromo-5-methylphenyl)-(2-fluorophenyl)methyl]propan-1-amine
CID 115827956
N-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 105043923
N-[(4,5-dibromothiophen-2-yl)-(2-methylphenyl)methyl]ethanamine
CID 80533829

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine (CID 80535409) is N-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine is CCCNC(c1cc(Br)c(Br)s1)c1ccccc1F.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine?
The InChIKey is PPDDTQMPGNDZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2FNS/c1-2-7-18-13(9-5-3-4-6-11(9)17)12-8-10(15)14(16)19-12/h3-6,8,13,18H,2,7H2,1H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine?
N-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine has a molecular weight of 407.15 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 80535409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).