2-[[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]amino]acetonitrile

C9H13F3N2 — CID 97137207

IUPAC2-[[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]amino]acetonitrile
SMILESN#CCN[C@@H](C1CCCC1)C(F)(F)F
InChIInChI=1S/C9H13F3N2/c10-9(11,12)8(14-6-5-13)7-3-1-2-4-7/h7-8,14H,1-4,6H2/t8-/m0/s1
InChIKeyXBIZQLTYCLYFCS-QMMMGPOBSA-N
MW206.21 g/mol
LogP2.22
Rot. Bonds3

About 2-[[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]amino]acetonitrile

2-[[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]amino]acetonitrile (PubChem CID 97137207) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 2-[[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]amino]acetonitrile
PubChem CID97137207
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name2-[[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]amino]acetonitrile
SMILESN#CCN[C@@H](C1CCCC1)C(F)(F)F
InChIInChI=1S/C9H13F3N2/c10-9(11,12)8(14-6-5-13)7-3-1-2-4-7/h7-8,14H,1-4,6H2/t8-/m0/s1
InChIKeyXBIZQLTYCLYFCS-QMMMGPOBSA-N
XLogP2.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]amino]acetonitrile?
The IUPAC name of 2-[[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]amino]acetonitrile (CID 97137207) is 2-[[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]amino]acetonitrile.
What is the SMILES notation for 2-[[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]amino]acetonitrile?
The canonical SMILES for 2-[[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]amino]acetonitrile is N#CCN[C@@H](C1CCCC1)C(F)(F)F.
What is the InChIKey of 2-[[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]amino]acetonitrile?
The InChIKey is XBIZQLTYCLYFCS-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13F3N2/c10-9(11,12)8(14-6-5-13)7-3-1-2-4-7/h7-8,14H,1-4,6H2/t8-/m0/s1.
What are the key properties of 2-[[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]amino]acetonitrile?
2-[[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]amino]acetonitrile has a molecular weight of 206.21 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]amino]acetonitrile is sourced from PubChem (CID 97137207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).