N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine

C12H14BrF2NS2 — CID 114165712

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine
SMILESFc1ccc(Br)c(F)c1CNCC1CSCCS1
InChIInChI=1S/C12H14BrF2NS2/c13-10-1-2-11(14)9(12(10)15)6-16-5-8-7-17-3-4-18-8/h1-2,8,16H,3-7H2
InChIKeyBRJOJCHRDZCEPE-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.67
Rot. Bonds4

About N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine

N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine (PubChem CID 114165712) has the molecular formula C12H14BrF2NS2 and a molecular weight of 354.29 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine
PubChem CID114165712
Molecular FormulaC12H14BrF2NS2
Molecular Weight354.29 g/mol
Exact Mass352.97
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine
SMILESFc1ccc(Br)c(F)c1CNCC1CSCCS1
InChIInChI=1S/C12H14BrF2NS2/c13-10-1-2-11(14)9(12(10)15)6-16-5-8-7-17-3-4-18-8/h1-2,8,16H,3-7H2
InChIKeyBRJOJCHRDZCEPE-UHFFFAOYSA-N
XLogP3.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(thiolan-2-yl)methanamine
CID 106263581
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thian-4-yl)methanamine
CID 106263755
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 106263727
4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol
CID 113256943
N-[(2,5-dichlorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine
CID 115762605
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
1-(1,4-dithian-2-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 113256937
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloropropan-1-amine
CID 106272287
1-(1,4-dithian-2-yl)-N-(furan-3-ylmethyl)methanamine
CID 115696098
1-(1,4-dithian-2-yl)-N-[(2-ethylphenyl)methyl]methanamine
CID 113489338
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 106263478

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine (CID 114165712) is N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine is Fc1ccc(Br)c(F)c1CNCC1CSCCS1.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine?
The InChIKey is BRJOJCHRDZCEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NS2/c13-10-1-2-11(14)9(12(10)15)6-16-5-8-7-17-3-4-18-8/h1-2,8,16H,3-7H2.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine has a molecular weight of 354.29 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine is sourced from PubChem (CID 114165712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).