(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetonitrile

C8H12F2N2 — CID 57462415

IUPAC(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetonitrile
SMILESN#C[C@@H](N)C1CCC(F)(F)CC1
InChIInChI=1S/C8H12F2N2/c9-8(10)3-1-6(2-4-8)7(12)5-11/h6-7H,1-4,12H2/t7-/m1/s1
InChIKeyFQJUSFNIDGFUHR-SSDOTTSWSA-N
MW174.19 g/mol
LogP1.66
Rot. Bonds1

About (2S)-2-amino-2-(4,4-difluorocyclohexyl)acetonitrile

(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetonitrile (PubChem CID 57462415) has the molecular formula C8H12F2N2 and a molecular weight of 174.19 g/mol. Its IUPAC name is (2S)-2-amino-2-(4,4-difluorocyclohexyl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetonitrile
PubChem CID57462415
Molecular FormulaC8H12F2N2
Molecular Weight174.19 g/mol
Exact Mass174.10
IUPAC Name(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetonitrile
SMILESN#C[C@@H](N)C1CCC(F)(F)CC1
InChIInChI=1S/C8H12F2N2/c9-8(10)3-1-6(2-4-8)7(12)5-11/h6-7H,1-4,12H2/t7-/m1/s1
InChIKeyFQJUSFNIDGFUHR-SSDOTTSWSA-N
XLogP1.66
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(4,4-difluorocyclohexyl)acetonitrile?
The IUPAC name of (2S)-2-amino-2-(4,4-difluorocyclohexyl)acetonitrile (CID 57462415) is (2S)-2-amino-2-(4,4-difluorocyclohexyl)acetonitrile.
What is the SMILES notation for (2S)-2-amino-2-(4,4-difluorocyclohexyl)acetonitrile?
The canonical SMILES for (2S)-2-amino-2-(4,4-difluorocyclohexyl)acetonitrile is N#C[C@@H](N)C1CCC(F)(F)CC1.
What is the InChIKey of (2S)-2-amino-2-(4,4-difluorocyclohexyl)acetonitrile?
The InChIKey is FQJUSFNIDGFUHR-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H12F2N2/c9-8(10)3-1-6(2-4-8)7(12)5-11/h6-7H,1-4,12H2/t7-/m1/s1.
What are the key properties of (2S)-2-amino-2-(4,4-difluorocyclohexyl)acetonitrile?
(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetonitrile has a molecular weight of 174.19 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(4,4-difluorocyclohexyl)acetonitrile is sourced from PubChem (CID 57462415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).