N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]propan-1-amine

C15H16BrClFNS — CID 105399132

IUPACN-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cscc1C)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C15H16BrClFNS/c1-3-4-19-15(11-8-20-7-9(11)2)10-5-13(17)12(16)6-14(10)18/h5-8,15,19H,3-4H2,1-2H3
InChIKeyCNFKNFWHXXRZOE-UHFFFAOYSA-N
MW376.72 g/mol
LogP5.70
Rot. Bonds5

About N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]propan-1-amine

N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]propan-1-amine (PubChem CID 105399132) has the molecular formula C15H16BrClFNS and a molecular weight of 376.72 g/mol. Its IUPAC name is N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]propan-1-amine
PubChem CID105399132
Molecular FormulaC15H16BrClFNS
Molecular Weight376.72 g/mol
Exact Mass374.99
IUPAC NameN-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cscc1C)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C15H16BrClFNS/c1-3-4-19-15(11-8-20-7-9(11)2)10-5-13(17)12(16)6-14(10)18/h5-8,15,19H,3-4H2,1-2H3
InChIKeyCNFKNFWHXXRZOE-UHFFFAOYSA-N
XLogP5.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.72
LogP ≤ 55.70
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

N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]ethanamine
CID 105398960
N-[(4-bromo-5-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine
CID 105399182
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine
CID 105399130
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpentan-1-amine
CID 105399147
N-[(4-bromothiophen-3-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 105010601
N-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine
CID 114906757
N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]ethanamine
CID 105399047
N-[(2,4-dimethylphenyl)-(4-methylthiophen-3-yl)methyl]propan-1-amine
CID 79801999
1-(4-bromo-5-chloro-2-fluorophenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine
CID 105399126
1-(4-bromo-5-chloro-2-fluorophenyl)-N-propylheptan-1-amine
CID 105399125
N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106861169
1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 105399185

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]propan-1-amine (CID 105399132) is N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]propan-1-amine is CCCNC(c1cscc1C)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]propan-1-amine?
The InChIKey is CNFKNFWHXXRZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClFNS/c1-3-4-19-15(11-8-20-7-9(11)2)10-5-13(17)12(16)6-14(10)18/h5-8,15,19H,3-4H2,1-2H3.
What are the key properties of N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]propan-1-amine?
N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]propan-1-amine has a molecular weight of 376.72 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 105399132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).