N-[(5-bromothiophen-3-yl)-(3,5-difluorophenyl)methyl]propan-1-amine

C14H14BrF2NS — CID 105142114

IUPACN-[(5-bromothiophen-3-yl)-(3,5-difluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)cc(F)c1)c1csc(Br)c1
InChIInChI=1S/C14H14BrF2NS/c1-2-3-18-14(10-6-13(15)19-8-10)9-4-11(16)7-12(17)5-9/h4-8,14,18H,2-3H2,1H3
InChIKeyMCTDFSMIYJOEFU-UHFFFAOYSA-N
MW346.24 g/mol
LogP4.88
Rot. Bonds5

About N-[(5-bromothiophen-3-yl)-(3,5-difluorophenyl)methyl]propan-1-amine

N-[(5-bromothiophen-3-yl)-(3,5-difluorophenyl)methyl]propan-1-amine (PubChem CID 105142114) has the molecular formula C14H14BrF2NS and a molecular weight of 346.24 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)-(3,5-difluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)-(3,5-difluorophenyl)methyl]propan-1-amine
PubChem CID105142114
Molecular FormulaC14H14BrF2NS
Molecular Weight346.24 g/mol
Exact Mass345.00
IUPAC NameN-[(5-bromothiophen-3-yl)-(3,5-difluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)cc(F)c1)c1csc(Br)c1
InChIInChI=1S/C14H14BrF2NS/c1-2-3-18-14(10-6-13(15)19-8-10)9-4-11(16)7-12(17)5-9/h4-8,14,18H,2-3H2,1H3
InChIKeyMCTDFSMIYJOEFU-UHFFFAOYSA-N
XLogP4.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-5-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine
CID 66423866
N-[(4-bromophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine
CID 43494532
N-[(5-bromothiophen-3-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 105142862
N-[(5-bromothiophen-3-yl)-(4-butan-2-ylphenyl)methyl]propan-1-amine
CID 107960815
N-[(5-bromothiophen-3-yl)-(4-propylphenyl)methyl]propan-1-amine
CID 105144437
N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 105167470
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 106764663
N-[(4-bromo-3-fluorophenyl)-(3,5-difluorophenyl)methyl]propan-1-amine
CID 115851486
N-[(5-bromothiophen-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]propan-1-amine
CID 107960818
N-[(4-bromophenyl)-(3-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 79704331
N-[(5-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 114021153
N-[(3-bromofuran-2-yl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 105150670

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)-(3,5-difluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromothiophen-3-yl)-(3,5-difluorophenyl)methyl]propan-1-amine (CID 105142114) is N-[(5-bromothiophen-3-yl)-(3,5-difluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)-(3,5-difluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)-(3,5-difluorophenyl)methyl]propan-1-amine is CCCNC(c1cc(F)cc(F)c1)c1csc(Br)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)-(3,5-difluorophenyl)methyl]propan-1-amine?
The InChIKey is MCTDFSMIYJOEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2NS/c1-2-3-18-14(10-6-13(15)19-8-10)9-4-11(16)7-12(17)5-9/h4-8,14,18H,2-3H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)-(3,5-difluorophenyl)methyl]propan-1-amine?
N-[(5-bromothiophen-3-yl)-(3,5-difluorophenyl)methyl]propan-1-amine has a molecular weight of 346.24 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)-(3,5-difluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 105142114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).