2-[[(1R)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-3,3,3-trifluoro-2-methylpropanenitrile

C12H15F3N2O — CID 174750770

IUPAC2-[[(1R)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-3,3,3-trifluoro-2-methylpropanenitrile
SMILESCC[C@@]1(NC(C)(C#N)C(F)(F)F)C=CC=CC1O
InChIInChI=1S/C12H15F3N2O/c1-3-11(7-5-4-6-9(11)18)17-10(2,8-16)12(13,14)15/h4-7,9,17-18H,3H2,1-2H3/t9?,10?,11-/m1/s1
InChIKeyJDMSIOXHCYANJR-VQXHTEKXSA-N
MW260.26 g/mol
LogP2.06
Rot. Bonds3

About 2-[[(1R)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-3,3,3-trifluoro-2-methylpropanenitrile

2-[[(1R)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-3,3,3-trifluoro-2-methylpropanenitrile (PubChem CID 174750770) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 2-[[(1R)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-3,3,3-trifluoro-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[[(1R)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-3,3,3-trifluoro-2-methylpropanenitrile
PubChem CID174750770
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name2-[[(1R)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-3,3,3-trifluoro-2-methylpropanenitrile
SMILESCC[C@@]1(NC(C)(C#N)C(F)(F)F)C=CC=CC1O
InChIInChI=1S/C12H15F3N2O/c1-3-11(7-5-4-6-9(11)18)17-10(2,8-16)12(13,14)15/h4-7,9,17-18H,3H2,1-2H3/t9?,10?,11-/m1/s1
InChIKeyJDMSIOXHCYANJR-VQXHTEKXSA-N
XLogP2.06
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-3,3,3-trifluoro-2-methylpropanenitrile?
The IUPAC name of 2-[[(1R)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-3,3,3-trifluoro-2-methylpropanenitrile (CID 174750770) is 2-[[(1R)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-3,3,3-trifluoro-2-methylpropanenitrile.
What is the SMILES notation for 2-[[(1R)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-3,3,3-trifluoro-2-methylpropanenitrile?
The canonical SMILES for 2-[[(1R)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-3,3,3-trifluoro-2-methylpropanenitrile is CC[C@@]1(NC(C)(C#N)C(F)(F)F)C=CC=CC1O.
What is the InChIKey of 2-[[(1R)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-3,3,3-trifluoro-2-methylpropanenitrile?
The InChIKey is JDMSIOXHCYANJR-VQXHTEKXSA-N. The full InChI is InChI=1S/C12H15F3N2O/c1-3-11(7-5-4-6-9(11)18)17-10(2,8-16)12(13,14)15/h4-7,9,17-18H,3H2,1-2H3/t9?,10?,11-/m1/s1.
What are the key properties of 2-[[(1R)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-3,3,3-trifluoro-2-methylpropanenitrile?
2-[[(1R)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-3,3,3-trifluoro-2-methylpropanenitrile has a molecular weight of 260.26 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-3,3,3-trifluoro-2-methylpropanenitrile is sourced from PubChem (CID 174750770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).