3-[[4-(trifluoromethyl)cyclohexyl]amino]pentanenitrile

C12H19F3N2 — CID 64755684

IUPAC3-[[4-(trifluoromethyl)cyclohexyl]amino]pentanenitrile
SMILESCCC(CC#N)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2/c1-2-10(7-8-16)17-11-5-3-9(4-6-11)12(13,14)15/h9-11,17H,2-7H2,1H3
InChIKeyGGMXCMKLXDCPPW-UHFFFAOYSA-N
MW248.29 g/mol
LogP3.39
Rot. Bonds4

About 3-[[4-(trifluoromethyl)cyclohexyl]amino]pentanenitrile

3-[[4-(trifluoromethyl)cyclohexyl]amino]pentanenitrile (PubChem CID 64755684) has the molecular formula C12H19F3N2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)cyclohexyl]amino]pentanenitrile.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)cyclohexyl]amino]pentanenitrile
PubChem CID64755684
Molecular FormulaC12H19F3N2
Molecular Weight248.29 g/mol
Exact Mass248.15
IUPAC Name3-[[4-(trifluoromethyl)cyclohexyl]amino]pentanenitrile
SMILESCCC(CC#N)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2/c1-2-10(7-8-16)17-11-5-3-9(4-6-11)12(13,14)15/h9-11,17H,2-7H2,1H3
InChIKeyGGMXCMKLXDCPPW-UHFFFAOYSA-N
XLogP3.39
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)cyclohexyl]amino]pentanenitrile?
The IUPAC name of 3-[[4-(trifluoromethyl)cyclohexyl]amino]pentanenitrile (CID 64755684) is 3-[[4-(trifluoromethyl)cyclohexyl]amino]pentanenitrile.
What is the SMILES notation for 3-[[4-(trifluoromethyl)cyclohexyl]amino]pentanenitrile?
The canonical SMILES for 3-[[4-(trifluoromethyl)cyclohexyl]amino]pentanenitrile is CCC(CC#N)NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 3-[[4-(trifluoromethyl)cyclohexyl]amino]pentanenitrile?
The InChIKey is GGMXCMKLXDCPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2/c1-2-10(7-8-16)17-11-5-3-9(4-6-11)12(13,14)15/h9-11,17H,2-7H2,1H3.
What are the key properties of 3-[[4-(trifluoromethyl)cyclohexyl]amino]pentanenitrile?
3-[[4-(trifluoromethyl)cyclohexyl]amino]pentanenitrile has a molecular weight of 248.29 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)cyclohexyl]amino]pentanenitrile is sourced from PubChem (CID 64755684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).