1-[(5-bromothiophen-2-yl)-(3-fluorophenyl)methyl]-1,4-diazepane

C16H18BrFN2S — CID 3524239

IUPAC1-[(5-bromothiophen-2-yl)-(3-fluorophenyl)methyl]-1,4-diazepane
SMILESFc1cccc(C(c2ccc(Br)s2)N2CCCNCC2)c1
InChIInChI=1S/C16H18BrFN2S/c17-15-6-5-14(21-15)16(12-3-1-4-13(18)11-12)20-9-2-7-19-8-10-20/h1,3-6,11,16,19H,2,7-10H2
InChIKeyMFUFXRMSHMPBEH-UHFFFAOYSA-N
MW369.30 g/mol
LogP4.03
Rot. Bonds3

About 1-[(5-bromothiophen-2-yl)-(3-fluorophenyl)methyl]-1,4-diazepane

1-[(5-bromothiophen-2-yl)-(3-fluorophenyl)methyl]-1,4-diazepane (PubChem CID 3524239) has the molecular formula C16H18BrFN2S and a molecular weight of 369.30 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-(3-fluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-(3-fluorophenyl)methyl]-1,4-diazepane
PubChem CID3524239
Molecular FormulaC16H18BrFN2S
Molecular Weight369.30 g/mol
Exact Mass368.04
IUPAC Name1-[(5-bromothiophen-2-yl)-(3-fluorophenyl)methyl]-1,4-diazepane
SMILESFc1cccc(C(c2ccc(Br)s2)N2CCCNCC2)c1
InChIInChI=1S/C16H18BrFN2S/c17-15-6-5-14(21-15)16(12-3-1-4-13(18)11-12)20-9-2-7-19-8-10-20/h1,3-6,11,16,19H,2,7-10H2
InChIKeyMFUFXRMSHMPBEH-UHFFFAOYSA-N
XLogP4.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-{[5-(4-Bromophenyl)thiophen-2-yl]methyl}piperazine
CID 42951112
N-[2-(azepan-1-yl)-2-phenylethyl]-5-bromothiophene-2-sulfonamide
CID 49862519
2-bromo-N-(3-phenylpropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine
CID 156009947
2-bromo-N-(4-phenylbutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine
CID 156018376
1-{[5-(2-Fluorophenyl)thiophen-2-yl]methyl}piperazine
CID 28818943
1-((5-(3-Fluorophenyl)thiophen-2-yl)methyl)piperazine
CID 28819331
(E)-N-benzyl-3-(5-bromothiophen-2-yl)prop-2-en-1-amine
CID 164668155
1-[(2-Fluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 3694081
N-[(4-bromothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
CID 43400721
(5-Bromothiophen-2-ylmethyl)-[2-(3-fluorophenyl)-ethyl]-amine
CID 43400730
1-N-[1-(4-bromothiophen-2-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine
CID 91253269
1-N-[1-(2,5-dibromothiophen-3-yl)cyclohexyl]-4-(3,5-difluorophenyl)butane-1,3-diamine
CID 143107864

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-(3-fluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-(3-fluorophenyl)methyl]-1,4-diazepane (CID 3524239) is 1-[(5-bromothiophen-2-yl)-(3-fluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-(3-fluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-(3-fluorophenyl)methyl]-1,4-diazepane is Fc1cccc(C(c2ccc(Br)s2)N2CCCNCC2)c1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-(3-fluorophenyl)methyl]-1,4-diazepane?
The InChIKey is MFUFXRMSHMPBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2S/c17-15-6-5-14(21-15)16(12-3-1-4-13(18)11-12)20-9-2-7-19-8-10-20/h1,3-6,11,16,19H,2,7-10H2.
What are the key properties of 1-[(5-bromothiophen-2-yl)-(3-fluorophenyl)methyl]-1,4-diazepane?
1-[(5-bromothiophen-2-yl)-(3-fluorophenyl)methyl]-1,4-diazepane has a molecular weight of 369.30 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)-(3-fluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3524239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).