2-[(3-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propylpropan-1-amine

C17H21BrFNS — CID 63521377

IUPAC2-[(3-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propylpropan-1-amine
SMILESCCCNCC(Cc1cccc(F)c1)Cc1sccc1Br
InChIInChI=1S/C17H21BrFNS/c1-2-7-20-12-14(11-17-16(18)6-8-21-17)9-13-4-3-5-15(19)10-13/h3-6,8,10,14,20H,2,7,9,11-12H2,1H3
InChIKeyUJWXVJCAYPUCDP-UHFFFAOYSA-N
MW370.33 g/mol
LogP5.05
Rot. Bonds8

About 2-[(3-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propylpropan-1-amine

2-[(3-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propylpropan-1-amine (PubChem CID 63521377) has the molecular formula C17H21BrFNS and a molecular weight of 370.33 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propylpropan-1-amine
PubChem CID63521377
Molecular FormulaC17H21BrFNS
Molecular Weight370.33 g/mol
Exact Mass369.06
IUPAC Name2-[(3-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propylpropan-1-amine
SMILESCCCNCC(Cc1cccc(F)c1)Cc1sccc1Br
InChIInChI=1S/C17H21BrFNS/c1-2-7-20-12-14(11-17-16(18)6-8-21-17)9-13-4-3-5-15(19)10-13/h3-6,8,10,14,20H,2,7,9,11-12H2,1H3
InChIKeyUJWXVJCAYPUCDP-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.33
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylpropan-1-amine
CID 62516456
2-[(3-fluorophenyl)methyl]-3-(furan-2-yl)-N-propylpropan-1-amine
CID 62998676
2-(2-bromophenyl)-3-(3-fluorophenyl)-N-propylpropan-1-amine
CID 79436436
2-[(3-fluorophenyl)methyl]-3-(2-methyl-1,3-thiazol-5-yl)-N-propylpropan-1-amine
CID 63020146
2-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-(4-methylphenyl)propan-1-amine
CID 63522590
2-[(3-bromothiophen-2-yl)methyl]-N-ethylpentan-1-amine
CID 62529321
3-(3-bromothiophen-2-yl)-2-phenyl-N-propylpropan-1-amine
CID 65431914
2-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine
CID 55134646
2-[(3-fluorophenyl)methyl]-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 62550386
2-benzyl-3-phenyl-N-propylpropan-1-amine
CID 62530255
N-[2-(3-bromothiophen-2-yl)-1-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 79522485
2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine
CID 55197357

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propylpropan-1-amine?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propylpropan-1-amine (CID 63521377) is 2-[(3-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propylpropan-1-amine.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propylpropan-1-amine?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propylpropan-1-amine is CCCNCC(Cc1cccc(F)c1)Cc1sccc1Br.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propylpropan-1-amine?
The InChIKey is UJWXVJCAYPUCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFNS/c1-2-7-20-12-14(11-17-16(18)6-8-21-17)9-13-4-3-5-15(19)10-13/h3-6,8,10,14,20H,2,7,9,11-12H2,1H3.
What are the key properties of 2-[(3-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propylpropan-1-amine?
2-[(3-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propylpropan-1-amine has a molecular weight of 370.33 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propylpropan-1-amine is sourced from PubChem (CID 63521377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).