N-[(4-bromothiophen-3-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine

C15H17BrFNS — CID 105010839

IUPACN-[(4-bromothiophen-3-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cscc1Br)c1cccc(C)c1F
InChIInChI=1S/C15H17BrFNS/c1-3-7-18-15(12-8-19-9-13(12)16)11-6-4-5-10(2)14(11)17/h4-6,8-9,15,18H,3,7H2,1-2H3
InChIKeyLKOPWXPWJQUDIV-UHFFFAOYSA-N
MW342.28 g/mol
LogP5.05
Rot. Bonds5

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

N-[(4-bromothiophen-3-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine (PubChem CID 105010839) has the molecular formula C15H17BrFNS and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[(4-bromothiophen-3-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-3-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
PubChem CID105010839
Molecular FormulaC15H17BrFNS
Molecular Weight342.28 g/mol
Exact Mass341.02
IUPAC NameN-[(4-bromothiophen-3-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cscc1Br)c1cccc(C)c1F
InChIInChI=1S/C15H17BrFNS/c1-3-7-18-15(12-8-19-9-13(12)16)11-6-4-5-10(2)14(11)17/h4-6,8-9,15,18H,3,7H2,1-2H3
InChIKeyLKOPWXPWJQUDIV-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.28
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromothiophen-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine
CID 105010456
N-[(3-bromo-5-methylthiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81477943
N-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine
CID 114906757
N-[(4-bromothiophen-3-yl)-phenylmethyl]propan-1-amine
CID 79595968
N-[(2-bromophenyl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine
CID 107513248
N-[(2-fluoro-3-methylphenyl)-phenylmethyl]propan-1-amine
CID 81477000
N-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine
CID 106645447
N-[(2,4-dimethylphenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81482203
N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 106645482
N-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine
CID 79596511
N-[(3-chlorothiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81477482
N-[(2-chloro-5-fluorophenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 105397260

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-3-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromothiophen-3-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine (CID 105010839) is N-[(4-bromothiophen-3-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-3-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-3-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine is CCCNC(c1cscc1Br)c1cccc(C)c1F.
What is the InChIKey of N-[(4-bromothiophen-3-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine?
The InChIKey is LKOPWXPWJQUDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNS/c1-3-7-18-15(12-8-19-9-13(12)16)11-6-4-5-10(2)14(11)17/h4-6,8-9,15,18H,3,7H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-3-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine?
N-[(4-bromothiophen-3-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine has a molecular weight of 342.28 g/mol, XLogP of 5.05, 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-fluoro-3-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 105010839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).