N,N-dibenzyl-4-[2-(difluoromethyl)triazol-4-yl]cyclohexan-1-amine

C23H26F2N4 — CID 146381381

IUPACN,N-dibenzyl-4-[2-(difluoromethyl)triazol-4-yl]cyclohexan-1-amine
SMILESFC(F)n1ncc(C2CCC(N(Cc3ccccc3)Cc3ccccc3)CC2)n1
InChIInChI=1S/C23H26F2N4/c24-23(25)29-26-15-22(27-29)20-11-13-21(14-12-20)28(16-18-7-3-1-4-8-18)17-19-9-5-2-6-10-19/h1-10,15,20-21,23H,11-14,16-17H2
InChIKeyRLEGDVDRPZWETP-UHFFFAOYSA-N
MW396.48 g/mol
LogP5.40
Rot. Bonds7

About N,N-dibenzyl-4-[2-(difluoromethyl)triazol-4-yl]cyclohexan-1-amine

N,N-dibenzyl-4-[2-(difluoromethyl)triazol-4-yl]cyclohexan-1-amine (PubChem CID 146381381) has the molecular formula C23H26F2N4 and a molecular weight of 396.48 g/mol. Its IUPAC name is N,N-dibenzyl-4-[2-(difluoromethyl)triazol-4-yl]cyclohexan-1-amine.

Molecular Properties

Compound NameN,N-dibenzyl-4-[2-(difluoromethyl)triazol-4-yl]cyclohexan-1-amine
PubChem CID146381381
Molecular FormulaC23H26F2N4
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC NameN,N-dibenzyl-4-[2-(difluoromethyl)triazol-4-yl]cyclohexan-1-amine
SMILESFC(F)n1ncc(C2CCC(N(Cc3ccccc3)Cc3ccccc3)CC2)n1
InChIInChI=1S/C23H26F2N4/c24-23(25)29-26-15-22(27-29)20-11-13-21(14-12-20)28(16-18-7-3-1-4-8-18)17-19-9-5-2-6-10-19/h1-10,15,20-21,23H,11-14,16-17H2
InChIKeyRLEGDVDRPZWETP-UHFFFAOYSA-N
XLogP5.40
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.48
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-[2-(difluoromethyl)triazol-4-yl]cyclohexan-1-amine?
The IUPAC name of N,N-dibenzyl-4-[2-(difluoromethyl)triazol-4-yl]cyclohexan-1-amine (CID 146381381) is N,N-dibenzyl-4-[2-(difluoromethyl)triazol-4-yl]cyclohexan-1-amine.
What is the SMILES notation for N,N-dibenzyl-4-[2-(difluoromethyl)triazol-4-yl]cyclohexan-1-amine?
The canonical SMILES for N,N-dibenzyl-4-[2-(difluoromethyl)triazol-4-yl]cyclohexan-1-amine is FC(F)n1ncc(C2CCC(N(Cc3ccccc3)Cc3ccccc3)CC2)n1.
What is the InChIKey of N,N-dibenzyl-4-[2-(difluoromethyl)triazol-4-yl]cyclohexan-1-amine?
The InChIKey is RLEGDVDRPZWETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4/c24-23(25)29-26-15-22(27-29)20-11-13-21(14-12-20)28(16-18-7-3-1-4-8-18)17-19-9-5-2-6-10-19/h1-10,15,20-21,23H,11-14,16-17H2.
What are the key properties of N,N-dibenzyl-4-[2-(difluoromethyl)triazol-4-yl]cyclohexan-1-amine?
N,N-dibenzyl-4-[2-(difluoromethyl)triazol-4-yl]cyclohexan-1-amine has a molecular weight of 396.48 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-[2-(difluoromethyl)triazol-4-yl]cyclohexan-1-amine is sourced from PubChem (CID 146381381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).