N-[(5-bromo-2-fluorophenyl)methyl]-5-methylthiolan-3-amine

C12H15BrFNS — CID 79949958

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-5-methylthiolan-3-amine
SMILESCC1CC(NCc2cc(Br)ccc2F)CS1
InChIInChI=1S/C12H15BrFNS/c1-8-4-11(7-16-8)15-6-9-5-10(13)2-3-12(9)14/h2-3,5,8,11,15H,4,6-7H2,1H3
InChIKeyYXABFNKQYVRSQM-UHFFFAOYSA-N
MW304.23 g/mol
LogP3.57
Rot. Bonds3

About N-[(5-bromo-2-fluorophenyl)methyl]-5-methylthiolan-3-amine

N-[(5-bromo-2-fluorophenyl)methyl]-5-methylthiolan-3-amine (PubChem CID 79949958) has the molecular formula C12H15BrFNS and a molecular weight of 304.23 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-5-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-5-methylthiolan-3-amine
PubChem CID79949958
Molecular FormulaC12H15BrFNS
Molecular Weight304.23 g/mol
Exact Mass303.01
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-5-methylthiolan-3-amine
SMILESCC1CC(NCc2cc(Br)ccc2F)CS1
InChIInChI=1S/C12H15BrFNS/c1-8-4-11(7-16-8)15-6-9-5-10(13)2-3-12(9)14/h2-3,5,8,11,15H,4,6-7H2,1H3
InChIKeyYXABFNKQYVRSQM-UHFFFAOYSA-N
XLogP3.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-bromophenyl)cyclobutan-1-amine
CID 63455619
N-[(5-bromo-2-fluorophenyl)methyl]-4-methylcycloheptan-1-amine
CID 65079881
(6S)-N-[(5-bromo-2-fluorophenyl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
CID 81298698
N-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine
CID 54981395
N-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65091603
N-[(5-bromo-2-fluorophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 61221751
N-[(5-bromo-2-fluorophenyl)methyl]-1-methylazepan-4-amine
CID 65070645
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 43317429
N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylthiolan-3-amine
CID 79942525
N-(5-bromo-2-methylphenyl)-5-methylthiolan-3-amine
CID 79941633
N-[[2-(5-bromo-2-fluorophenoxy)-5-fluorophenyl]methyl]cyclopropanamine
CID 114674394
2-[4-[(5-bromo-2-fluorophenyl)methylamino]piperidin-1-yl]cyclopentan-1-ol
CID 75383943

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-5-methylthiolan-3-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-5-methylthiolan-3-amine (CID 79949958) is N-[(5-bromo-2-fluorophenyl)methyl]-5-methylthiolan-3-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-5-methylthiolan-3-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-5-methylthiolan-3-amine is CC1CC(NCc2cc(Br)ccc2F)CS1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-5-methylthiolan-3-amine?
The InChIKey is YXABFNKQYVRSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNS/c1-8-4-11(7-16-8)15-6-9-5-10(13)2-3-12(9)14/h2-3,5,8,11,15H,4,6-7H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-5-methylthiolan-3-amine?
N-[(5-bromo-2-fluorophenyl)methyl]-5-methylthiolan-3-amine has a molecular weight of 304.23 g/mol, XLogP of 3.57, 3 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]-5-methylthiolan-3-amine is sourced from PubChem (CID 79949958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).