4-(4-bromothiophen-2-yl)-3-fluoro-2-propan-2-ylbutan-1-amine

C11H17BrFNS — CID 107443758

IUPAC4-(4-bromothiophen-2-yl)-3-fluoro-2-propan-2-ylbutan-1-amine
SMILESCC(C)C(CN)C(F)Cc1cc(Br)cs1
InChIInChI=1S/C11H17BrFNS/c1-7(2)10(5-14)11(13)4-9-3-8(12)6-15-9/h3,6-7,10-11H,4-5,14H2,1-2H3
InChIKeyNLHJLPGVPTWTNJ-UHFFFAOYSA-N
MW294.23 g/mol
LogP3.62
Rot. Bonds5

About 4-(4-bromothiophen-2-yl)-3-fluoro-2-propan-2-ylbutan-1-amine

4-(4-bromothiophen-2-yl)-3-fluoro-2-propan-2-ylbutan-1-amine (PubChem CID 107443758) has the molecular formula C11H17BrFNS and a molecular weight of 294.23 g/mol. Its IUPAC name is 4-(4-bromothiophen-2-yl)-3-fluoro-2-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-(4-bromothiophen-2-yl)-3-fluoro-2-propan-2-ylbutan-1-amine
PubChem CID107443758
Molecular FormulaC11H17BrFNS
Molecular Weight294.23 g/mol
Exact Mass293.02
IUPAC Name4-(4-bromothiophen-2-yl)-3-fluoro-2-propan-2-ylbutan-1-amine
SMILESCC(C)C(CN)C(F)Cc1cc(Br)cs1
InChIInChI=1S/C11H17BrFNS/c1-7(2)10(5-14)11(13)4-9-3-8(12)6-15-9/h3,6-7,10-11H,4-5,14H2,1-2H3
InChIKeyNLHJLPGVPTWTNJ-UHFFFAOYSA-N
XLogP3.62
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromothiophen-2-yl)-3-fluoro-2-propan-2-ylbutan-1-amine?
The IUPAC name of 4-(4-bromothiophen-2-yl)-3-fluoro-2-propan-2-ylbutan-1-amine (CID 107443758) is 4-(4-bromothiophen-2-yl)-3-fluoro-2-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-(4-bromothiophen-2-yl)-3-fluoro-2-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-(4-bromothiophen-2-yl)-3-fluoro-2-propan-2-ylbutan-1-amine is CC(C)C(CN)C(F)Cc1cc(Br)cs1.
What is the InChIKey of 4-(4-bromothiophen-2-yl)-3-fluoro-2-propan-2-ylbutan-1-amine?
The InChIKey is NLHJLPGVPTWTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrFNS/c1-7(2)10(5-14)11(13)4-9-3-8(12)6-15-9/h3,6-7,10-11H,4-5,14H2,1-2H3.
What are the key properties of 4-(4-bromothiophen-2-yl)-3-fluoro-2-propan-2-ylbutan-1-amine?
4-(4-bromothiophen-2-yl)-3-fluoro-2-propan-2-ylbutan-1-amine has a molecular weight of 294.23 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromothiophen-2-yl)-3-fluoro-2-propan-2-ylbutan-1-amine is sourced from PubChem (CID 107443758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).