4-bromo-N-[cyclopentyl(thiophen-2-yl)methyl]-2,5-difluoroaniline

C16H16BrF2NS — CID 107609695

IUPAC4-bromo-N-[cyclopentyl(thiophen-2-yl)methyl]-2,5-difluoroaniline
SMILESFc1cc(NC(c2cccs2)C2CCCC2)c(F)cc1Br
InChIInChI=1S/C16H16BrF2NS/c17-11-8-13(19)14(9-12(11)18)20-16(10-4-1-2-5-10)15-6-3-7-21-15/h3,6-10,16,20H,1-2,4-5H2
InChIKeyXGLMLFFFLCKWLQ-UHFFFAOYSA-N
MW372.28 g/mol
LogP6.13
Rot. Bonds4

About 4-bromo-N-[cyclopentyl(thiophen-2-yl)methyl]-2,5-difluoroaniline

4-bromo-N-[cyclopentyl(thiophen-2-yl)methyl]-2,5-difluoroaniline (PubChem CID 107609695) has the molecular formula C16H16BrF2NS and a molecular weight of 372.28 g/mol. Its IUPAC name is 4-bromo-N-[cyclopentyl(thiophen-2-yl)methyl]-2,5-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[cyclopentyl(thiophen-2-yl)methyl]-2,5-difluoroaniline
PubChem CID107609695
Molecular FormulaC16H16BrF2NS
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name4-bromo-N-[cyclopentyl(thiophen-2-yl)methyl]-2,5-difluoroaniline
SMILESFc1cc(NC(c2cccs2)C2CCCC2)c(F)cc1Br
InChIInChI=1S/C16H16BrF2NS/c17-11-8-13(19)14(9-12(11)18)20-16(10-4-1-2-5-10)15-6-3-7-21-15/h3,6-10,16,20H,1-2,4-5H2
InChIKeyXGLMLFFFLCKWLQ-UHFFFAOYSA-N
XLogP6.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.28
LogP ≤ 56.13
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-[cyclopropyl(thiophen-2-yl)methyl]-2,4,5-trifluoroaniline
CID 55118586
N-[cyclopentyl(thiophen-2-yl)methyl]-2,3,5-trifluoroaniline
CID 63477350
2-bromo-N-[cyclopropyl(thiophen-2-yl)methyl]aniline
CID 54982930
4-bromo-2-[[cyclopentyl(thiophen-2-yl)methyl]amino]benzonitrile
CID 107797499
N-[cyclopropyl(thiophen-2-yl)methyl]-3,4,5-trifluoroaniline
CID 62809644
4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2,5-difluoroaniline
CID 107609519
N-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopentyl-1-thiophen-2-ylmethanamine
CID 63452373
N-[cyclopentyl(thiophen-2-yl)methyl]-3-fluoro-4-methoxyaniline
CID 43775939
2,6-dibromo-N-[cyclopropyl(thiophen-2-yl)methyl]aniline
CID 107597366
2,6-dichloro-N-[cyclopentyl(thiophen-2-yl)methyl]aniline
CID 65469886
N-[cyclopentyl(thiophen-2-yl)methyl]cyclopropanamine
CID 43754683
3-bromo-N-[cyclopropyl(thiophen-2-yl)methyl]-2-methylaniline
CID 107630101

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[cyclopentyl(thiophen-2-yl)methyl]-2,5-difluoroaniline?
The IUPAC name of 4-bromo-N-[cyclopentyl(thiophen-2-yl)methyl]-2,5-difluoroaniline (CID 107609695) is 4-bromo-N-[cyclopentyl(thiophen-2-yl)methyl]-2,5-difluoroaniline.
What is the SMILES notation for 4-bromo-N-[cyclopentyl(thiophen-2-yl)methyl]-2,5-difluoroaniline?
The canonical SMILES for 4-bromo-N-[cyclopentyl(thiophen-2-yl)methyl]-2,5-difluoroaniline is Fc1cc(NC(c2cccs2)C2CCCC2)c(F)cc1Br.
What is the InChIKey of 4-bromo-N-[cyclopentyl(thiophen-2-yl)methyl]-2,5-difluoroaniline?
The InChIKey is XGLMLFFFLCKWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NS/c17-11-8-13(19)14(9-12(11)18)20-16(10-4-1-2-5-10)15-6-3-7-21-15/h3,6-10,16,20H,1-2,4-5H2.
What are the key properties of 4-bromo-N-[cyclopentyl(thiophen-2-yl)methyl]-2,5-difluoroaniline?
4-bromo-N-[cyclopentyl(thiophen-2-yl)methyl]-2,5-difluoroaniline has a molecular weight of 372.28 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[cyclopentyl(thiophen-2-yl)methyl]-2,5-difluoroaniline is sourced from PubChem (CID 107609695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).