4-bromo-1-[(3-chlorothiophen-2-yl)methyl]azepane

C11H15BrClNS — CID 131067632

IUPAC4-bromo-1-[(3-chlorothiophen-2-yl)methyl]azepane
SMILESClc1ccsc1CN1CCCC(Br)CC1
InChIInChI=1S/C11H15BrClNS/c12-9-2-1-5-14(6-3-9)8-11-10(13)4-7-15-11/h4,7,9H,1-3,5-6,8H2
InChIKeyCXBJPYZAVUXFLT-UHFFFAOYSA-N
MW308.67 g/mol
LogP4.15
Rot. Bonds2

About 4-bromo-1-[(3-chlorothiophen-2-yl)methyl]azepane

4-bromo-1-[(3-chlorothiophen-2-yl)methyl]azepane (PubChem CID 131067632) has the molecular formula C11H15BrClNS and a molecular weight of 308.67 g/mol. Its IUPAC name is 4-bromo-1-[(3-chlorothiophen-2-yl)methyl]azepane.

Molecular Properties

Compound Name4-bromo-1-[(3-chlorothiophen-2-yl)methyl]azepane
PubChem CID131067632
Molecular FormulaC11H15BrClNS
Molecular Weight308.67 g/mol
Exact Mass306.98
IUPAC Name4-bromo-1-[(3-chlorothiophen-2-yl)methyl]azepane
SMILESClc1ccsc1CN1CCCC(Br)CC1
InChIInChI=1S/C11H15BrClNS/c12-9-2-1-5-14(6-3-9)8-11-10(13)4-7-15-11/h4,7,9H,1-3,5-6,8H2
InChIKeyCXBJPYZAVUXFLT-UHFFFAOYSA-N
XLogP4.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.67
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-3-ol
CID 130511552
2-[1-[(3-chlorothiophen-2-yl)methyl]piperidin-3-yl]ethanamine
CID 120846234
2-[1-[(3-chlorothiophen-2-yl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120846233
1-[(3-chlorothiophen-2-yl)methyl]piperazine;hydrochloride
CID 120833625
N-[(1S)-1-[1-[(3-chlorothiophen-2-yl)methyl]piperidin-4-yl]ethyl]acetamide
CID 100702776
4-bromo-1-[(4-chlorophenyl)methyl]piperidine
CID 80679127
2-[3-[1-[(3-chlorothiophen-2-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119070014
4-bromo-1-[(2,3-dichlorophenyl)methyl]piperidine
CID 107310040
N-[[1-[(3-chlorothiophen-2-yl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 120843136
4-bromo-1-[(4-bromophenyl)methyl]piperidine
CID 80680051
(3R)-1-[(3-bromothiophen-2-yl)methyl]piperidin-3-amine
CID 102977246
4-bromo-1-[(4-ethylphenyl)methyl]piperidine
CID 80679591

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(3-chlorothiophen-2-yl)methyl]azepane?
The IUPAC name of 4-bromo-1-[(3-chlorothiophen-2-yl)methyl]azepane (CID 131067632) is 4-bromo-1-[(3-chlorothiophen-2-yl)methyl]azepane.
What is the SMILES notation for 4-bromo-1-[(3-chlorothiophen-2-yl)methyl]azepane?
The canonical SMILES for 4-bromo-1-[(3-chlorothiophen-2-yl)methyl]azepane is Clc1ccsc1CN1CCCC(Br)CC1.
What is the InChIKey of 4-bromo-1-[(3-chlorothiophen-2-yl)methyl]azepane?
The InChIKey is CXBJPYZAVUXFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNS/c12-9-2-1-5-14(6-3-9)8-11-10(13)4-7-15-11/h4,7,9H,1-3,5-6,8H2.
What are the key properties of 4-bromo-1-[(3-chlorothiophen-2-yl)methyl]azepane?
4-bromo-1-[(3-chlorothiophen-2-yl)methyl]azepane has a molecular weight of 308.67 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(3-chlorothiophen-2-yl)methyl]azepane is sourced from PubChem (CID 131067632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).