N-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine

C14H14Br2FNS — CID 114906757

IUPACN-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1F)c1cscc1Br
InChIInChI=1S/C14H14Br2FNS/c1-2-5-18-14(11-7-19-8-12(11)16)10-4-3-9(15)6-13(10)17/h3-4,6-8,14,18H,2,5H2,1H3
InChIKeyCZZONSFZTXDGGS-UHFFFAOYSA-N
MW407.15 g/mol
LogP5.50
Rot. Bonds5

About N-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine

N-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine (PubChem CID 114906757) has the molecular formula C14H14Br2FNS and a molecular weight of 407.15 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine
PubChem CID114906757
Molecular FormulaC14H14Br2FNS
Molecular Weight407.15 g/mol
Exact Mass404.92
IUPAC NameN-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1F)c1cscc1Br
InChIInChI=1S/C14H14Br2FNS/c1-2-5-18-14(11-7-19-8-12(11)16)10-4-3-9(15)6-13(10)17/h3-4,6-8,14,18H,2,5H2,1H3
InChIKeyCZZONSFZTXDGGS-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-bromothiophen-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine
CID 105010456
N-[(4-bromothiophen-3-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 105010601
N-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine
CID 79596511
N-[(4-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 63503772
N-[(4-bromothiophen-3-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 105010839
1-(4-bromo-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine
CID 114906702
N-[(4-bromothiophen-3-yl)-phenylmethyl]propan-1-amine
CID 79595968
2-(4-bromo-2-fluorophenyl)-2-(propylamino)acetonitrile
CID 43364620
N-[(4-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 107968705
N-[bis(2,4-difluorophenyl)methyl]propan-1-amine
CID 43496293
N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine
CID 105011819
N-[(2,4-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 107945688

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine (CID 114906757) is N-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(Br)cc1F)c1cscc1Br.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine?
The InChIKey is CZZONSFZTXDGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2FNS/c1-2-5-18-14(11-7-19-8-12(11)16)10-4-3-9(15)6-13(10)17/h3-4,6-8,14,18H,2,5H2,1H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine?
N-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)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-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 114906757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).