N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine

C9H10BrF4NS — CID 106289474

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
SMILESCc1sc(CNCC(F)(F)C(F)F)cc1Br
InChIInChI=1S/C9H10BrF4NS/c1-5-7(10)2-6(16-5)3-15-4-9(13,14)8(11)12/h2,8,15H,3-4H2,1H3
InChIKeyBBSYRMGPJDVPJA-UHFFFAOYSA-N
MW320.15 g/mol
LogP3.81
Rot. Bonds5

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine (PubChem CID 106289474) has the molecular formula C9H10BrF4NS and a molecular weight of 320.15 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
PubChem CID106289474
Molecular FormulaC9H10BrF4NS
Molecular Weight320.15 g/mol
Exact Mass318.97
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
SMILESCc1sc(CNCC(F)(F)C(F)F)cc1Br
InChIInChI=1S/C9H10BrF4NS/c1-5-7(10)2-6(16-5)3-15-4-9(13,14)8(11)12/h2,8,15H,3-4H2,1H3
InChIKeyBBSYRMGPJDVPJA-UHFFFAOYSA-N
XLogP3.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-ethylthiophen-2-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529513
tert-butyl N-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257397
N-[(4,5-dimethylthiophen-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 65238850
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylpentan-3-amine
CID 106328072
N-[(3-bromofuran-2-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529690
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
CID 102831664
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 102836995
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(4-chlorophenyl)ethanamine
CID 102830826
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-phenylpropan-1-amine
CID 102831045
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-N-methylacetamide
CID 102831548
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-ethoxyethanamine
CID 102831713
1-(4-bromo-5-methylthiophen-2-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 102834932

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine (CID 106289474) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine is Cc1sc(CNCC(F)(F)C(F)F)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine?
The InChIKey is BBSYRMGPJDVPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF4NS/c1-5-7(10)2-6(16-5)3-15-4-9(13,14)8(11)12/h2,8,15H,3-4H2,1H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine has a molecular weight of 320.15 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine is sourced from PubChem (CID 106289474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).