2,5-difluoro-N-[(1R,3S)-3-methylcyclopentyl]aniline

C12H15F2N — CID 95376152

IUPAC2,5-difluoro-N-[(1R,3S)-3-methylcyclopentyl]aniline
SMILESC[C@H]1CC[C@@H](Nc2cc(F)ccc2F)C1
InChIInChI=1S/C12H15F2N/c1-8-2-4-10(6-8)15-12-7-9(13)3-5-11(12)14/h3,5,7-8,10,15H,2,4,6H2,1H3/t8-,10+/m0/s1
InChIKeyBWMBTVFIKXBHTR-WCBMZHEXSA-N
MW211.25 g/mol
LogP3.57
Rot. Bonds2

About 2,5-difluoro-N-[(1R,3S)-3-methylcyclopentyl]aniline

2,5-difluoro-N-[(1R,3S)-3-methylcyclopentyl]aniline (PubChem CID 95376152) has the molecular formula C12H15F2N and a molecular weight of 211.25 g/mol. Its IUPAC name is 2,5-difluoro-N-[(1R,3S)-3-methylcyclopentyl]aniline.

Molecular Properties

Compound Name2,5-difluoro-N-[(1R,3S)-3-methylcyclopentyl]aniline
PubChem CID95376152
Molecular FormulaC12H15F2N
Molecular Weight211.25 g/mol
Exact Mass211.12
IUPAC Name2,5-difluoro-N-[(1R,3S)-3-methylcyclopentyl]aniline
SMILESC[C@H]1CC[C@@H](Nc2cc(F)ccc2F)C1
InChIInChI=1S/C12H15F2N/c1-8-2-4-10(6-8)15-12-7-9(13)3-5-11(12)14/h3,5,7-8,10,15H,2,4,6H2,1H3/t8-,10+/m0/s1
InChIKeyBWMBTVFIKXBHTR-WCBMZHEXSA-N
XLogP3.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[(1R,3S)-3-methylcyclopentyl]aniline?
The IUPAC name of 2,5-difluoro-N-[(1R,3S)-3-methylcyclopentyl]aniline (CID 95376152) is 2,5-difluoro-N-[(1R,3S)-3-methylcyclopentyl]aniline.
What is the SMILES notation for 2,5-difluoro-N-[(1R,3S)-3-methylcyclopentyl]aniline?
The canonical SMILES for 2,5-difluoro-N-[(1R,3S)-3-methylcyclopentyl]aniline is C[C@H]1CC[C@@H](Nc2cc(F)ccc2F)C1.
What is the InChIKey of 2,5-difluoro-N-[(1R,3S)-3-methylcyclopentyl]aniline?
The InChIKey is BWMBTVFIKXBHTR-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H15F2N/c1-8-2-4-10(6-8)15-12-7-9(13)3-5-11(12)14/h3,5,7-8,10,15H,2,4,6H2,1H3/t8-,10+/m0/s1.
What are the key properties of 2,5-difluoro-N-[(1R,3S)-3-methylcyclopentyl]aniline?
2,5-difluoro-N-[(1R,3S)-3-methylcyclopentyl]aniline has a molecular weight of 211.25 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[(1R,3S)-3-methylcyclopentyl]aniline is sourced from PubChem (CID 95376152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).