N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine

C12H14BrF2NS — CID 106263581

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine
SMILESFc1ccc(Br)c(F)c1CNCC1CCCS1
InChIInChI=1S/C12H14BrF2NS/c13-10-3-4-11(14)9(12(10)15)7-16-6-8-2-1-5-17-8/h3-4,8,16H,1-2,5-7H2
InChIKeyDDEXXBYYGLIBSG-UHFFFAOYSA-N
MW322.22 g/mol
LogP3.71
Rot. Bonds4

About N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine

N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine (PubChem CID 106263581) has the molecular formula C12H14BrF2NS and a molecular weight of 322.22 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine
PubChem CID106263581
Molecular FormulaC12H14BrF2NS
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine
SMILESFc1ccc(Br)c(F)c1CNCC1CCCS1
InChIInChI=1S/C12H14BrF2NS/c13-10-3-4-11(14)9(12(10)15)7-16-6-8-2-1-5-17-8/h3-4,8,16H,1-2,5-7H2
InChIKeyDDEXXBYYGLIBSG-UHFFFAOYSA-N
XLogP3.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine
CID 114165712
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thian-4-yl)methanamine
CID 106263755
2-[[(3-bromo-2,6-difluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106263498
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 106263351
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 106263727
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-cyclopentylpropan-1-amine
CID 106263912
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-bromo-2,6-difluorophenyl)methyl]methanamine
CID 106263550
N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600662
1-(3-bromo-2,6-difluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 106263585
1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 114165735
N-[(4-cyclopropylphenyl)methyl]-1-(thiolan-2-yl)methanamine
CID 80584022
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 106263910

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine (CID 106263581) is N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine is Fc1ccc(Br)c(F)c1CNCC1CCCS1.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine?
The InChIKey is DDEXXBYYGLIBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NS/c13-10-3-4-11(14)9(12(10)15)7-16-6-8-2-1-5-17-8/h3-4,8,16H,1-2,5-7H2.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine has a molecular weight of 322.22 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine is sourced from PubChem (CID 106263581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).