1-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-1-N-methyl-5-propoxybenzene-1,2-diamine

C15H18BrFN2OS — CID 63594095

IUPAC1-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-1-N-methyl-5-propoxybenzene-1,2-diamine
SMILESCCCOc1cc(N(C)Cc2cc(Br)cs2)c(N)cc1F
InChIInChI=1S/C15H18BrFN2OS/c1-3-4-20-15-7-14(13(18)6-12(15)17)19(2)8-11-5-10(16)9-21-11/h5-7,9H,3-4,8,18H2,1-2H3
InChIKeyATUOVAWKSSJQJJ-UHFFFAOYSA-N
MW373.29 g/mol
LogP4.66
Rot. Bonds6

About 1-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-1-N-methyl-5-propoxybenzene-1,2-diamine

1-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-1-N-methyl-5-propoxybenzene-1,2-diamine (PubChem CID 63594095) has the molecular formula C15H18BrFN2OS and a molecular weight of 373.29 g/mol. Its IUPAC name is 1-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-1-N-methyl-5-propoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-1-N-methyl-5-propoxybenzene-1,2-diamine
PubChem CID63594095
Molecular FormulaC15H18BrFN2OS
Molecular Weight373.29 g/mol
Exact Mass372.03
IUPAC Name1-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-1-N-methyl-5-propoxybenzene-1,2-diamine
SMILESCCCOc1cc(N(C)Cc2cc(Br)cs2)c(N)cc1F
InChIInChI=1S/C15H18BrFN2OS/c1-3-4-20-15-7-14(13(18)6-12(15)17)19(2)8-11-5-10(16)9-21-11/h5-7,9H,3-4,8,18H2,1-2H3
InChIKeyATUOVAWKSSJQJJ-UHFFFAOYSA-N
XLogP4.66
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-1-N-methyl-5-propoxybenzene-1,2-diamine?
The IUPAC name of 1-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-1-N-methyl-5-propoxybenzene-1,2-diamine (CID 63594095) is 1-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-1-N-methyl-5-propoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-1-N-methyl-5-propoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-1-N-methyl-5-propoxybenzene-1,2-diamine is CCCOc1cc(N(C)Cc2cc(Br)cs2)c(N)cc1F.
What is the InChIKey of 1-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-1-N-methyl-5-propoxybenzene-1,2-diamine?
The InChIKey is ATUOVAWKSSJQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2OS/c1-3-4-20-15-7-14(13(18)6-12(15)17)19(2)8-11-5-10(16)9-21-11/h5-7,9H,3-4,8,18H2,1-2H3.
What are the key properties of 1-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-1-N-methyl-5-propoxybenzene-1,2-diamine?
1-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-1-N-methyl-5-propoxybenzene-1,2-diamine has a molecular weight of 373.29 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-1-N-methyl-5-propoxybenzene-1,2-diamine is sourced from PubChem (CID 63594095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).