4-(propan-2-ylamino)-1-[3-(trifluoromethyl)cyclohexen-1-yl]cyclohexane-1-carbonitrile

C17H25F3N2 — CID 134188267

IUPAC4-(propan-2-ylamino)-1-[3-(trifluoromethyl)cyclohexen-1-yl]cyclohexane-1-carbonitrile
SMILESCC(C)NC1CCC(C#N)(C2=CC(C(F)(F)F)CCC2)CC1
InChIInChI=1S/C17H25F3N2/c1-12(2)22-15-6-8-16(11-21,9-7-15)13-4-3-5-14(10-13)17(18,19)20/h10,12,14-15,22H,3-9H2,1-2H3
InChIKeyJFIGIWCIERIPQR-UHFFFAOYSA-N
MW314.40 g/mol
LogP4.73
Rot. Bonds3

About 4-(propan-2-ylamino)-1-[3-(trifluoromethyl)cyclohexen-1-yl]cyclohexane-1-carbonitrile

4-(propan-2-ylamino)-1-[3-(trifluoromethyl)cyclohexen-1-yl]cyclohexane-1-carbonitrile (PubChem CID 134188267) has the molecular formula C17H25F3N2 and a molecular weight of 314.40 g/mol. Its IUPAC name is 4-(propan-2-ylamino)-1-[3-(trifluoromethyl)cyclohexen-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(propan-2-ylamino)-1-[3-(trifluoromethyl)cyclohexen-1-yl]cyclohexane-1-carbonitrile
PubChem CID134188267
Molecular FormulaC17H25F3N2
Molecular Weight314.40 g/mol
Exact Mass314.20
IUPAC Name4-(propan-2-ylamino)-1-[3-(trifluoromethyl)cyclohexen-1-yl]cyclohexane-1-carbonitrile
SMILESCC(C)NC1CCC(C#N)(C2=CC(C(F)(F)F)CCC2)CC1
InChIInChI=1S/C17H25F3N2/c1-12(2)22-15-6-8-16(11-21,9-7-15)13-4-3-5-14(10-13)17(18,19)20/h10,12,14-15,22H,3-9H2,1-2H3
InChIKeyJFIGIWCIERIPQR-UHFFFAOYSA-N
XLogP4.73
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylamino)-1-[3-(trifluoromethyl)cyclohexen-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-(propan-2-ylamino)-1-[3-(trifluoromethyl)cyclohexen-1-yl]cyclohexane-1-carbonitrile (CID 134188267) is 4-(propan-2-ylamino)-1-[3-(trifluoromethyl)cyclohexen-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(propan-2-ylamino)-1-[3-(trifluoromethyl)cyclohexen-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(propan-2-ylamino)-1-[3-(trifluoromethyl)cyclohexen-1-yl]cyclohexane-1-carbonitrile is CC(C)NC1CCC(C#N)(C2=CC(C(F)(F)F)CCC2)CC1.
What is the InChIKey of 4-(propan-2-ylamino)-1-[3-(trifluoromethyl)cyclohexen-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is JFIGIWCIERIPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2/c1-12(2)22-15-6-8-16(11-21,9-7-15)13-4-3-5-14(10-13)17(18,19)20/h10,12,14-15,22H,3-9H2,1-2H3.
What are the key properties of 4-(propan-2-ylamino)-1-[3-(trifluoromethyl)cyclohexen-1-yl]cyclohexane-1-carbonitrile?
4-(propan-2-ylamino)-1-[3-(trifluoromethyl)cyclohexen-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 314.40 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylamino)-1-[3-(trifluoromethyl)cyclohexen-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 134188267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).