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

C13H17BrFNS — CID 80600412

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine
SMILESFc1cc(Br)cc(CNCC2CCCCS2)c1
InChIInChI=1S/C13H17BrFNS/c14-11-5-10(6-12(15)7-11)8-16-9-13-3-1-2-4-17-13/h5-7,13,16H,1-4,8-9H2
InChIKeyOLTZPHPIEJZZST-UHFFFAOYSA-N
MW318.25 g/mol
LogP3.96
Rot. Bonds4

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

N-[(3-bromo-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine (PubChem CID 80600412) has the molecular formula C13H17BrFNS and a molecular weight of 318.25 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine
PubChem CID80600412
Molecular FormulaC13H17BrFNS
Molecular Weight318.25 g/mol
Exact Mass317.02
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine
SMILESFc1cc(Br)cc(CNCC2CCCCS2)c1
InChIInChI=1S/C13H17BrFNS/c14-11-5-10(6-12(15)7-11)8-16-9-13-3-1-2-4-17-13/h5-7,13,16H,1-4,8-9H2
InChIKeyOLTZPHPIEJZZST-UHFFFAOYSA-N
XLogP3.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80594881
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600848
N-[(3-bromo-5-fluorophenyl)methyl]-1-(oxan-2-yl)methanamine
CID 79710773
2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol
CID 80599861
N-[(3-bromo-5-fluorophenyl)methyl]-2-cyclohexylethanamine
CID 79709953
N-[(4-methylphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600045
N-[(2-chloro-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine
CID 102615818
N-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80601357
N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600662
N-[[3-(methoxymethyl)phenyl]methyl]-1-(thian-2-yl)methanamine
CID 80600459
3-[(thian-2-ylmethylamino)methyl]benzonitrile
CID 80600472
2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103257966

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine (CID 80600412) is N-[(3-bromo-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine is Fc1cc(Br)cc(CNCC2CCCCS2)c1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine?
The InChIKey is OLTZPHPIEJZZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNS/c14-11-5-10(6-12(15)7-11)8-16-9-13-3-1-2-4-17-13/h5-7,13,16H,1-4,8-9H2.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine?
N-[(3-bromo-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine has a molecular weight of 318.25 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine is sourced from PubChem (CID 80600412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).