3-N-piperidin-4-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1,3-diamine

C12H18F3N3 — CID 134408941

IUPAC3-N-piperidin-4-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1,3-diamine
SMILESNC1=CC(NC2CCNCC2)CC(C(F)(F)F)=C1
InChIInChI=1S/C12H18F3N3/c13-12(14,15)8-5-9(16)7-11(6-8)18-10-1-3-17-4-2-10/h5,7,10-11,17-18H,1-4,6,16H2
InChIKeyRTLRXSJIJWXKRN-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.43
Rot. Bonds2

About 3-N-piperidin-4-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1,3-diamine

3-N-piperidin-4-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1,3-diamine (PubChem CID 134408941) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is 3-N-piperidin-4-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1,3-diamine.

Molecular Properties

Compound Name3-N-piperidin-4-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1,3-diamine
PubChem CID134408941
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC Name3-N-piperidin-4-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1,3-diamine
SMILESNC1=CC(NC2CCNCC2)CC(C(F)(F)F)=C1
InChIInChI=1S/C12H18F3N3/c13-12(14,15)8-5-9(16)7-11(6-8)18-10-1-3-17-4-2-10/h5,7,10-11,17-18H,1-4,6,16H2
InChIKeyRTLRXSJIJWXKRN-UHFFFAOYSA-N
XLogP1.43
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-N-piperidin-4-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1,3-diamine?
The IUPAC name of 3-N-piperidin-4-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1,3-diamine (CID 134408941) is 3-N-piperidin-4-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1,3-diamine.
What is the SMILES notation for 3-N-piperidin-4-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1,3-diamine?
The canonical SMILES for 3-N-piperidin-4-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1,3-diamine is NC1=CC(NC2CCNCC2)CC(C(F)(F)F)=C1.
What is the InChIKey of 3-N-piperidin-4-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1,3-diamine?
The InChIKey is RTLRXSJIJWXKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3/c13-12(14,15)8-5-9(16)7-11(6-8)18-10-1-3-17-4-2-10/h5,7,10-11,17-18H,1-4,6,16H2.
What are the key properties of 3-N-piperidin-4-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1,3-diamine?
3-N-piperidin-4-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1,3-diamine has a molecular weight of 261.29 g/mol, XLogP of 1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-piperidin-4-yl-5-(trifluoromethyl)cyclohexa-1,5-diene-1,3-diamine is sourced from PubChem (CID 134408941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).