N-[[4-(4-bromothiophen-3-yl)-3-fluorophenyl]methyl]propan-2-amine

C14H15BrFNS — CID 81447752

IUPACN-[[4-(4-bromothiophen-3-yl)-3-fluorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(-c2cscc2Br)c(F)c1
InChIInChI=1S/C14H15BrFNS/c1-9(2)17-6-10-3-4-11(14(16)5-10)12-7-18-8-13(12)15/h3-5,7-9,17H,6H2,1-2H3
InChIKeyADJUGXJKTDRVQZ-UHFFFAOYSA-N
MW328.25 g/mol
LogP4.81
Rot. Bonds4

About N-[[4-(4-bromothiophen-3-yl)-3-fluorophenyl]methyl]propan-2-amine

N-[[4-(4-bromothiophen-3-yl)-3-fluorophenyl]methyl]propan-2-amine (PubChem CID 81447752) has the molecular formula C14H15BrFNS and a molecular weight of 328.25 g/mol. Its IUPAC name is N-[[4-(4-bromothiophen-3-yl)-3-fluorophenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(4-bromothiophen-3-yl)-3-fluorophenyl]methyl]propan-2-amine
PubChem CID81447752
Molecular FormulaC14H15BrFNS
Molecular Weight328.25 g/mol
Exact Mass327.01
IUPAC NameN-[[4-(4-bromothiophen-3-yl)-3-fluorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(-c2cscc2Br)c(F)c1
InChIInChI=1S/C14H15BrFNS/c1-9(2)17-6-10-3-4-11(14(16)5-10)12-7-18-8-13(12)15/h3-5,7-9,17H,6H2,1-2H3
InChIKeyADJUGXJKTDRVQZ-UHFFFAOYSA-N
XLogP4.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(2,3-difluorophenyl)-3-fluorophenyl]methyl]propan-2-amine
CID 81447354
N-[[4-(5-chlorothiophen-2-yl)-3-fluorophenyl]methyl]propan-2-amine
CID 81446769
N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]propan-2-amine
CID 107687443
N-[(4-bromo-3-fluorophenyl)methyl]-4-methylpentan-2-amine
CID 81436383
N-[[4-[(2-bromophenyl)methoxy]-3-fluorophenyl]methyl]propan-2-amine
CID 107687726
N-[[3-(2,5-difluorophenyl)-4-fluorophenyl]methyl]propan-2-amine
CID 61033377
(2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 97357883
N-[[4-(2,4,5-trifluorophenyl)phenyl]methyl]propan-2-amine
CID 115503150
N-[(4-tert-butyl-3-fluorophenyl)methyl]propan-2-amine
CID 158055117
N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine
CID 43280276
N-[[4-(4-bromo-3-fluorophenoxy)-3-fluorophenyl]methyl]propan-2-amine
CID 65200944
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63045368

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromothiophen-3-yl)-3-fluorophenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(4-bromothiophen-3-yl)-3-fluorophenyl]methyl]propan-2-amine (CID 81447752) is N-[[4-(4-bromothiophen-3-yl)-3-fluorophenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(4-bromothiophen-3-yl)-3-fluorophenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(4-bromothiophen-3-yl)-3-fluorophenyl]methyl]propan-2-amine is CC(C)NCc1ccc(-c2cscc2Br)c(F)c1.
What is the InChIKey of N-[[4-(4-bromothiophen-3-yl)-3-fluorophenyl]methyl]propan-2-amine?
The InChIKey is ADJUGXJKTDRVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNS/c1-9(2)17-6-10-3-4-11(14(16)5-10)12-7-18-8-13(12)15/h3-5,7-9,17H,6H2,1-2H3.
What are the key properties of N-[[4-(4-bromothiophen-3-yl)-3-fluorophenyl]methyl]propan-2-amine?
N-[[4-(4-bromothiophen-3-yl)-3-fluorophenyl]methyl]propan-2-amine has a molecular weight of 328.25 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromothiophen-3-yl)-3-fluorophenyl]methyl]propan-2-amine is sourced from PubChem (CID 81447752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).