4-(2-aminoethylamino)-1-[2-(trifluoromethoxy)phenyl]cyclohexane-1-carbonitrile

C16H20F3N3O — CID 70255291

IUPAC4-(2-aminoethylamino)-1-[2-(trifluoromethoxy)phenyl]cyclohexane-1-carbonitrile
SMILESN#CC1(c2ccccc2OC(F)(F)F)CCC(NCCN)CC1
InChIInChI=1S/C16H20F3N3O/c17-16(18,19)23-14-4-2-1-3-13(14)15(11-21)7-5-12(6-8-15)22-10-9-20/h1-4,12,22H,5-10,20H2
InChIKeyOXBULSOKEPZGLS-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.84
Rot. Bonds5

About 4-(2-aminoethylamino)-1-[2-(trifluoromethoxy)phenyl]cyclohexane-1-carbonitrile

4-(2-aminoethylamino)-1-[2-(trifluoromethoxy)phenyl]cyclohexane-1-carbonitrile (PubChem CID 70255291) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is 4-(2-aminoethylamino)-1-[2-(trifluoromethoxy)phenyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(2-aminoethylamino)-1-[2-(trifluoromethoxy)phenyl]cyclohexane-1-carbonitrile
PubChem CID70255291
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC Name4-(2-aminoethylamino)-1-[2-(trifluoromethoxy)phenyl]cyclohexane-1-carbonitrile
SMILESN#CC1(c2ccccc2OC(F)(F)F)CCC(NCCN)CC1
InChIInChI=1S/C16H20F3N3O/c17-16(18,19)23-14-4-2-1-3-13(14)15(11-21)7-5-12(6-8-15)22-10-9-20/h1-4,12,22H,5-10,20H2
InChIKeyOXBULSOKEPZGLS-UHFFFAOYSA-N
XLogP2.84
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylamino)-1-[2-(trifluoromethoxy)phenyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-(2-aminoethylamino)-1-[2-(trifluoromethoxy)phenyl]cyclohexane-1-carbonitrile (CID 70255291) is 4-(2-aminoethylamino)-1-[2-(trifluoromethoxy)phenyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(2-aminoethylamino)-1-[2-(trifluoromethoxy)phenyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(2-aminoethylamino)-1-[2-(trifluoromethoxy)phenyl]cyclohexane-1-carbonitrile is N#CC1(c2ccccc2OC(F)(F)F)CCC(NCCN)CC1.
What is the InChIKey of 4-(2-aminoethylamino)-1-[2-(trifluoromethoxy)phenyl]cyclohexane-1-carbonitrile?
The InChIKey is OXBULSOKEPZGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O/c17-16(18,19)23-14-4-2-1-3-13(14)15(11-21)7-5-12(6-8-15)22-10-9-20/h1-4,12,22H,5-10,20H2.
What are the key properties of 4-(2-aminoethylamino)-1-[2-(trifluoromethoxy)phenyl]cyclohexane-1-carbonitrile?
4-(2-aminoethylamino)-1-[2-(trifluoromethoxy)phenyl]cyclohexane-1-carbonitrile has a molecular weight of 327.35 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylamino)-1-[2-(trifluoromethoxy)phenyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 70255291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).