1-[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]-2-methylguanidine

C12H25F2N5 — CID 170130350

IUPAC1-[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]-2-methylguanidine
SMILESC/N=C(\N)N[C@H]1CC[C@H](NCCC(F)(F)CNC)C1
InChIInChI=1S/C12H25F2N5/c1-16-8-12(13,14)5-6-18-9-3-4-10(7-9)19-11(15)17-2/h9-10,16,18H,3-8H2,1-2H3,(H3,15,17,19)/t9-,10-/m0/s1
InChIKeyZLWSWGFQPRMXIK-UWVGGRQHSA-N
MW277.36 g/mol
LogP0.28
Rot. Bonds7

About 1-[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]-2-methylguanidine

1-[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]-2-methylguanidine (PubChem CID 170130350) has the molecular formula C12H25F2N5 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]-2-methylguanidine
PubChem CID170130350
Molecular FormulaC12H25F2N5
Molecular Weight277.36 g/mol
Exact Mass277.21
IUPAC Name1-[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]-2-methylguanidine
SMILESC/N=C(\N)N[C@H]1CC[C@H](NCCC(F)(F)CNC)C1
InChIInChI=1S/C12H25F2N5/c1-16-8-12(13,14)5-6-18-9-3-4-10(7-9)19-11(15)17-2/h9-10,16,18H,3-8H2,1-2H3,(H3,15,17,19)/t9-,10-/m0/s1
InChIKeyZLWSWGFQPRMXIK-UWVGGRQHSA-N
XLogP0.28
TPSA74.47 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]-2-methylguanidine?
The IUPAC name of 1-[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]-2-methylguanidine (CID 170130350) is 1-[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]-2-methylguanidine.
What is the SMILES notation for 1-[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]-2-methylguanidine?
The canonical SMILES for 1-[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]-2-methylguanidine is C/N=C(\N)N[C@H]1CC[C@H](NCCC(F)(F)CNC)C1.
What is the InChIKey of 1-[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]-2-methylguanidine?
The InChIKey is ZLWSWGFQPRMXIK-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H25F2N5/c1-16-8-12(13,14)5-6-18-9-3-4-10(7-9)19-11(15)17-2/h9-10,16,18H,3-8H2,1-2H3,(H3,15,17,19)/t9-,10-/m0/s1.
What are the key properties of 1-[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]-2-methylguanidine?
1-[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]-2-methylguanidine has a molecular weight of 277.36 g/mol, XLogP of 0.28, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]-2-methylguanidine is sourced from PubChem (CID 170130350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).