propane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile

C14H25F3N2 — CID 145395221

IUPACpropane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile
SMILESCCC.N#CCC1CCC(NCCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2.C3H8/c12-11(13,14)6-8-16-10-3-1-9(2-4-10)5-7-15;1-3-2/h9-10,16H,1-6,8H2;3H2,1-2H3
InChIKeyRJUNOYBNSIUZPJ-UHFFFAOYSA-N
MW278.36 g/mol
LogP4.42
Rot. Bonds4

About propane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile

propane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile (PubChem CID 145395221) has the molecular formula C14H25F3N2 and a molecular weight of 278.36 g/mol. Its IUPAC name is propane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile.

Molecular Properties

Compound Namepropane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile
PubChem CID145395221
Molecular FormulaC14H25F3N2
Molecular Weight278.36 g/mol
Exact Mass278.20
IUPAC Namepropane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile
SMILESCCC.N#CCC1CCC(NCCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2.C3H8/c12-11(13,14)6-8-16-10-3-1-9(2-4-10)5-7-15;1-3-2/h9-10,16H,1-6,8H2;3H2,1-2H3
InChIKeyRJUNOYBNSIUZPJ-UHFFFAOYSA-N
XLogP4.42
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile?
The IUPAC name of propane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile (CID 145395221) is propane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile.
What is the SMILES notation for propane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile?
The canonical SMILES for propane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile is CCC.N#CCC1CCC(NCCC(F)(F)F)CC1.
What is the InChIKey of propane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile?
The InChIKey is RJUNOYBNSIUZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2.C3H8/c12-11(13,14)6-8-16-10-3-1-9(2-4-10)5-7-15;1-3-2/h9-10,16H,1-6,8H2;3H2,1-2H3.
What are the key properties of propane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile?
propane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile has a molecular weight of 278.36 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propane;2-[4-(3,3,3-trifluoropropylamino)cyclohexyl]acetonitrile is sourced from PubChem (CID 145395221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).