N-[(5-bromo-4-methylthiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]propan-2-amine

C16H18BrF2NS — CID 79976705

IUPACN-[(5-bromo-4-methylthiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]propan-2-amine
SMILESCc1cc(C(NC(C)C)c2cc(C)c(Br)s2)c(F)cc1F
InChIInChI=1S/C16H18BrF2NS/c1-8(2)20-15(14-6-10(4)16(17)21-14)11-5-9(3)12(18)7-13(11)19/h5-8,15,20H,1-4H3
InChIKeyKYYFXRYJEWWXKX-UHFFFAOYSA-N
MW374.29 g/mol
LogP5.49
Rot. Bonds4

About N-[(5-bromo-4-methylthiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]propan-2-amine

N-[(5-bromo-4-methylthiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]propan-2-amine (PubChem CID 79976705) has the molecular formula C16H18BrF2NS and a molecular weight of 374.29 g/mol. Its IUPAC name is N-[(5-bromo-4-methylthiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-4-methylthiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]propan-2-amine
PubChem CID79976705
Molecular FormulaC16H18BrF2NS
Molecular Weight374.29 g/mol
Exact Mass373.03
IUPAC NameN-[(5-bromo-4-methylthiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]propan-2-amine
SMILESCc1cc(C(NC(C)C)c2cc(C)c(Br)s2)c(F)cc1F
InChIInChI=1S/C16H18BrF2NS/c1-8(2)20-15(14-6-10(4)16(17)21-14)11-5-9(3)12(18)7-13(11)19/h5-8,15,20H,1-4H3
InChIKeyKYYFXRYJEWWXKX-UHFFFAOYSA-N
XLogP5.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.29
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(5-bromo-4-methylthiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]propan-2-amine with MolForge

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Related Compounds

N-[(3-bromothiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]propan-2-amine
CID 79724075
1-(5-bromo-4-methylthiophen-2-yl)-1-(2,5-difluorophenyl)-N-methylmethanamine
CID 79981647
1-(4,5-dibromothiophen-2-yl)-1-(2,5-difluoro-4-methylphenyl)-N-methylmethanamine
CID 80536245
N-[(4-bromo-2,5-difluorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 79981661
N-[(5-bromo-4-methylthiophen-2-yl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 79992193
1-(2,4-difluoro-5-methylphenyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 79724270
(4,5-dibromothiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methanamine
CID 80536104
N-[(5-bromothiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]ethanamine
CID 79724246
1-(5-bromo-4-methylthiophen-2-yl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 81477863
[(5-bromo-4-methylthiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]hydrazine
CID 107516730
[(5-bromo-4-methylthiophen-2-yl)-(3,4-difluorophenyl)methyl]hydrazine
CID 105304993
N-[(5-bromo-4-methylthiophen-2-yl)-(2,6-difluorophenyl)methyl]ethanamine
CID 79991986

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]propan-2-amine (CID 79976705) is N-[(5-bromo-4-methylthiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(5-bromo-4-methylthiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(5-bromo-4-methylthiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]propan-2-amine is Cc1cc(C(NC(C)C)c2cc(C)c(Br)s2)c(F)cc1F.
What is the InChIKey of N-[(5-bromo-4-methylthiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]propan-2-amine?
The InChIKey is KYYFXRYJEWWXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF2NS/c1-8(2)20-15(14-6-10(4)16(17)21-14)11-5-9(3)12(18)7-13(11)19/h5-8,15,20H,1-4H3.
What are the key properties of N-[(5-bromo-4-methylthiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]propan-2-amine?
N-[(5-bromo-4-methylthiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]propan-2-amine has a molecular weight of 374.29 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-methylthiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]propan-2-amine is sourced from PubChem (CID 79976705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).