N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine

C12H15BrFNS — CID 107131948

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
SMILESFc1ccc(Br)cc1CNCC1CCSC1
InChIInChI=1S/C12H15BrFNS/c13-11-1-2-12(14)10(5-11)7-15-6-9-3-4-16-8-9/h1-2,5,9,15H,3-4,6-8H2
InChIKeyGWSAWNONAZPKAC-UHFFFAOYSA-N
MW304.23 g/mol
LogP3.43
Rot. Bonds4

About N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine

N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine (PubChem CID 107131948) has the molecular formula C12H15BrFNS and a molecular weight of 304.23 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
PubChem CID107131948
Molecular FormulaC12H15BrFNS
Molecular Weight304.23 g/mol
Exact Mass303.01
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
SMILESFc1ccc(Br)cc1CNCC1CCSC1
InChIInChI=1S/C12H15BrFNS/c13-11-1-2-12(14)10(5-11)7-15-6-9-3-4-16-8-9/h1-2,5,9,15H,3-4,6-8H2
InChIKeyGWSAWNONAZPKAC-UHFFFAOYSA-N
XLogP3.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107132101
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166210
N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131239
N-[(5-bromo-2-propoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295157
4-[(thiolan-3-ylmethylamino)methyl]benzene-1,3-diol
CID 107295244
N-[(4-fluoro-2-methylphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295164
N-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropylmethanamine
CID 43364189
3-bromo-4-[(thiolan-3-ylmethylamino)methyl]benzoic acid
CID 107297022
2-[(5-bromo-2-fluorophenyl)methylamino]-N-(cyclopropylmethyl)acetamide
CID 60976730
N-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107302810
3,5-difluoro-4-[(thiolan-3-ylmethylamino)methyl]benzonitrile
CID 107295415
4-bromo-2-methyl-N-(thiolan-3-ylmethyl)aniline
CID 107131146

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine (CID 107131948) is N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine is Fc1ccc(Br)cc1CNCC1CCSC1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine?
The InChIKey is GWSAWNONAZPKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNS/c13-11-1-2-12(14)10(5-11)7-15-6-9-3-4-16-8-9/h1-2,5,9,15H,3-4,6-8H2.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine?
N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine has a molecular weight of 304.23 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine is sourced from PubChem (CID 107131948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).