2-[(5-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propan-2-ylpropan-1-amine

C17H21BrFNS — CID 63522803

IUPAC2-[(5-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCC(Cc1cccc(F)c1)Cc1ccc(Br)s1
InChIInChI=1S/C17H21BrFNS/c1-12(2)20-11-14(10-16-6-7-17(18)21-16)8-13-4-3-5-15(19)9-13/h3-7,9,12,14,20H,8,10-11H2,1-2H3
InChIKeyUOEXHRWOTDGCOK-UHFFFAOYSA-N
MW370.33 g/mol
LogP5.05
Rot. Bonds7

About 2-[(5-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propan-2-ylpropan-1-amine

2-[(5-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propan-2-ylpropan-1-amine (PubChem CID 63522803) has the molecular formula C17H21BrFNS and a molecular weight of 370.33 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propan-2-ylpropan-1-amine
PubChem CID63522803
Molecular FormulaC17H21BrFNS
Molecular Weight370.33 g/mol
Exact Mass369.06
IUPAC Name2-[(5-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCC(Cc1cccc(F)c1)Cc1ccc(Br)s1
InChIInChI=1S/C17H21BrFNS/c1-12(2)20-11-14(10-16-6-7-17(18)21-16)8-13-4-3-5-15(19)9-13/h3-7,9,12,14,20H,8,10-11H2,1-2H3
InChIKeyUOEXHRWOTDGCOK-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propan-2-ylpropan-1-amine (CID 63522803) is 2-[(5-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propan-2-ylpropan-1-amine is CC(C)NCC(Cc1cccc(F)c1)Cc1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propan-2-ylpropan-1-amine?
The InChIKey is UOEXHRWOTDGCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFNS/c1-12(2)20-11-14(10-16-6-7-17(18)21-16)8-13-4-3-5-15(19)9-13/h3-7,9,12,14,20H,8,10-11H2,1-2H3.
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propan-2-ylpropan-1-amine?
2-[(5-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propan-2-ylpropan-1-amine has a molecular weight of 370.33 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 63522803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).