N-[(4-bromothiophen-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine

C14H13BrF3NS — CID 105010456

IUPACN-[(4-bromothiophen-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cscc1Br)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H13BrF3NS/c1-2-5-19-14(9-6-20-7-10(9)15)8-3-4-11(16)13(18)12(8)17/h3-4,6-7,14,19H,2,5H2,1H3
InChIKeyIXJZJHDWPSIACH-UHFFFAOYSA-N
MW364.23 g/mol
LogP5.02
Rot. Bonds5

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

N-[(4-bromothiophen-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine (PubChem CID 105010456) has the molecular formula C14H13BrF3NS and a molecular weight of 364.23 g/mol. Its IUPAC name is N-[(4-bromothiophen-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine
PubChem CID105010456
Molecular FormulaC14H13BrF3NS
Molecular Weight364.23 g/mol
Exact Mass362.99
IUPAC NameN-[(4-bromothiophen-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cscc1Br)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H13BrF3NS/c1-2-5-19-14(9-6-20-7-10(9)15)8-3-4-11(16)13(18)12(8)17/h3-4,6-7,14,19H,2,5H2,1H3
InChIKeyIXJZJHDWPSIACH-UHFFFAOYSA-N
XLogP5.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.23
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine
CID 114906757
N-[(4-bromothiophen-3-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 105010839
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-[(3-bromo-5-methylthiophen-2-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine
CID 79754639
N-[(4-bromothiophen-3-yl)-phenylmethyl]propan-1-amine
CID 79595968
N-[pyridin-4-yl-(2,3,4-trifluorophenyl)methyl]propan-1-amine
CID 62963949
N-[(2-bromophenyl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine
CID 107513248
N-[(4-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 107968705
N-[(4-bromothiophen-3-yl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine
CID 105166826
N-[bis(2,3-difluorophenyl)methyl]propan-1-amine
CID 115862083
N-[(4-bromothiophen-3-yl)-quinoxalin-6-ylmethyl]propan-1-amine
CID 79590361

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromothiophen-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine (CID 105010456) is N-[(4-bromothiophen-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine is CCCNC(c1cscc1Br)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[(4-bromothiophen-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine?
The InChIKey is IXJZJHDWPSIACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NS/c1-2-5-19-14(9-6-20-7-10(9)15)8-3-4-11(16)13(18)12(8)17/h3-4,6-7,14,19H,2,5H2,1H3.
What are the key properties of N-[(4-bromothiophen-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine?
N-[(4-bromothiophen-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine has a molecular weight of 364.23 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 105010456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).