N-[(3-bromo-2-fluorophenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine

C14H19BrFNS2 — CID 106645897

IUPACN-[(3-bromo-2-fluorophenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Br)c1F)C1CSCCS1
InChIInChI=1S/C14H19BrFNS2/c1-2-6-17-14(12-9-18-7-8-19-12)10-4-3-5-11(15)13(10)16/h3-5,12,14,17H,2,6-9H2,1H3
InChIKeyBJWCCLJRQCDLRO-UHFFFAOYSA-N
MW364.35 g/mol
LogP4.48
Rot. Bonds5

About N-[(3-bromo-2-fluorophenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine

N-[(3-bromo-2-fluorophenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine (PubChem CID 106645897) has the molecular formula C14H19BrFNS2 and a molecular weight of 364.35 g/mol. Its IUPAC name is N-[(3-bromo-2-fluorophenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2-fluorophenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine
PubChem CID106645897
Molecular FormulaC14H19BrFNS2
Molecular Weight364.35 g/mol
Exact Mass363.01
IUPAC NameN-[(3-bromo-2-fluorophenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Br)c1F)C1CSCCS1
InChIInChI=1S/C14H19BrFNS2/c1-2-6-17-14(12-9-18-7-8-19-12)10-4-3-5-11(15)13(10)16/h3-5,12,14,17H,2,6-9H2,1H3
InChIKeyBJWCCLJRQCDLRO-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80626413
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-bromo-2-fluorophenyl)methyl]propan-1-amine
CID 106645627
N-[(3-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
CID 106648226
N-[1,4-dithian-2-yl(furan-3-yl)methyl]propan-1-amine
CID 79965561
N-[(4-tert-butylphenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine
CID 79961294
1-(3-bromo-2-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 106645999
N-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine
CID 106645447
N-[1,4-dithian-2-yl-(7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114729996
1-(3-bromo-2-fluorophenyl)-N-propylpentan-1-amine
CID 106645856
N-[(3-bromo-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine
CID 106645278
N-[1-(3-bromo-2-fluorophenyl)-2-cycloheptylethyl]propan-1-amine
CID 106647563
N-[(3-bromo-2-fluorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]ethanamine
CID 106647961

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-fluorophenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-2-fluorophenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine (CID 106645897) is N-[(3-bromo-2-fluorophenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-2-fluorophenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-2-fluorophenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine is CCCNC(c1cccc(Br)c1F)C1CSCCS1.
What is the InChIKey of N-[(3-bromo-2-fluorophenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine?
The InChIKey is BJWCCLJRQCDLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNS2/c1-2-6-17-14(12-9-18-7-8-19-12)10-4-3-5-11(15)13(10)16/h3-5,12,14,17H,2,6-9H2,1H3.
What are the key properties of N-[(3-bromo-2-fluorophenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine?
N-[(3-bromo-2-fluorophenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine has a molecular weight of 364.35 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-fluorophenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 106645897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).