(2S)-2-amino-2-[4-(trifluoromethyl)cyclohexyl]acetonitrile

C9H13F3N2 — CID 166454783

IUPAC(2S)-2-amino-2-[4-(trifluoromethyl)cyclohexyl]acetonitrile
SMILESN#C[C@@H](N)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2/c10-9(11,12)7-3-1-6(2-4-7)8(14)5-13/h6-8H,1-4,14H2/t6?,7?,8-/m1/s1
InChIKeyVRTIYZCMONRPPN-KAVNDROISA-N
MW206.21 g/mol
LogP2.21
Rot. Bonds1

About (2S)-2-amino-2-[4-(trifluoromethyl)cyclohexyl]acetonitrile

(2S)-2-amino-2-[4-(trifluoromethyl)cyclohexyl]acetonitrile (PubChem CID 166454783) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is (2S)-2-amino-2-[4-(trifluoromethyl)cyclohexyl]acetonitrile.

Molecular Properties

Compound Name(2S)-2-amino-2-[4-(trifluoromethyl)cyclohexyl]acetonitrile
PubChem CID166454783
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name(2S)-2-amino-2-[4-(trifluoromethyl)cyclohexyl]acetonitrile
SMILESN#C[C@@H](N)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2/c10-9(11,12)7-3-1-6(2-4-7)8(14)5-13/h6-8H,1-4,14H2/t6?,7?,8-/m1/s1
InChIKeyVRTIYZCMONRPPN-KAVNDROISA-N
XLogP2.21
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-2-(4-propan-2-ylcyclohexyl)acetonitrile
CID 126980064
cyclobutyl-[4-(trifluoromethyl)cyclohexyl]methanamine
CID 105187570
(4-methylcyclohexyl)-[4-(trifluoromethyl)cyclohexyl]methanamine
CID 105153876
2,2-dimethyl-1-[4-(trifluoromethyl)cyclohexyl]propan-1-ol
CID 105096783
[2-methyl-1-[4-(trifluoromethyl)cyclohexyl]propyl]hydrazine
CID 105281756
4-(trifluoromethyl)cyclohexan-1-ol
CID 129011106
2-amino-2-(azetidin-3-yl)acetonitrile
CID 175895085
(3,5-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methanamine
CID 105142128
(2,6-difluorophenyl)-[4-(trifluoromethyl)cyclohexyl]methanamine
CID 105149474
2-(4-tert-butylcyclohexyl)-2-hydroxyacetonitrile
CID 104575709
1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 22561606
N,2-dimethyl-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-amine
CID 105163817

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[4-(trifluoromethyl)cyclohexyl]acetonitrile?
The IUPAC name of (2S)-2-amino-2-[4-(trifluoromethyl)cyclohexyl]acetonitrile (CID 166454783) is (2S)-2-amino-2-[4-(trifluoromethyl)cyclohexyl]acetonitrile.
What is the SMILES notation for (2S)-2-amino-2-[4-(trifluoromethyl)cyclohexyl]acetonitrile?
The canonical SMILES for (2S)-2-amino-2-[4-(trifluoromethyl)cyclohexyl]acetonitrile is N#C[C@@H](N)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of (2S)-2-amino-2-[4-(trifluoromethyl)cyclohexyl]acetonitrile?
The InChIKey is VRTIYZCMONRPPN-KAVNDROISA-N. The full InChI is InChI=1S/C9H13F3N2/c10-9(11,12)7-3-1-6(2-4-7)8(14)5-13/h6-8H,1-4,14H2/t6?,7?,8-/m1/s1.
What are the key properties of (2S)-2-amino-2-[4-(trifluoromethyl)cyclohexyl]acetonitrile?
(2S)-2-amino-2-[4-(trifluoromethyl)cyclohexyl]acetonitrile has a molecular weight of 206.21 g/mol, XLogP of 2.21, 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-(trifluoromethyl)cyclohexyl]acetonitrile is sourced from PubChem (CID 166454783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).