N-[4-(trifluoromethyl)-2-pyridinyl]azepan-4-amine

C12H16F3N3 — CID 107173809

IUPACN-[4-(trifluoromethyl)-2-pyridinyl]azepan-4-amine
SMILESFC(F)(F)c1ccnc(NC2CCCNCC2)c1
InChIInChI=1S/C12H16F3N3/c13-12(14,15)9-3-7-17-11(8-9)18-10-2-1-5-16-6-4-10/h3,7-8,10,16H,1-2,4-6H2,(H,17,18)
InChIKeyACRLDNXYMUEQSQ-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.65
Rot. Bonds2

About N-[4-(trifluoromethyl)-2-pyridinyl]azepan-4-amine

N-[4-(trifluoromethyl)-2-pyridinyl]azepan-4-amine (PubChem CID 107173809) has the molecular formula C12H16F3N3 and a molecular weight of 259.27 g/mol. Its IUPAC name is N-[4-(trifluoromethyl)-2-pyridinyl]azepan-4-amine.

Molecular Properties

Compound NameN-[4-(trifluoromethyl)-2-pyridinyl]azepan-4-amine
PubChem CID107173809
Molecular FormulaC12H16F3N3
Molecular Weight259.27 g/mol
Exact Mass259.13
IUPAC NameN-[4-(trifluoromethyl)-2-pyridinyl]azepan-4-amine
SMILESFC(F)(F)c1ccnc(NC2CCCNCC2)c1
InChIInChI=1S/C12H16F3N3/c13-12(14,15)9-3-7-17-11(8-9)18-10-2-1-5-16-6-4-10/h3,7-8,10,16H,1-2,4-6H2,(H,17,18)
InChIKeyACRLDNXYMUEQSQ-UHFFFAOYSA-N
XLogP2.65
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethyl)-2-pyridinyl]azepan-4-amine?
The IUPAC name of N-[4-(trifluoromethyl)-2-pyridinyl]azepan-4-amine (CID 107173809) is N-[4-(trifluoromethyl)-2-pyridinyl]azepan-4-amine.
What is the SMILES notation for N-[4-(trifluoromethyl)-2-pyridinyl]azepan-4-amine?
The canonical SMILES for N-[4-(trifluoromethyl)-2-pyridinyl]azepan-4-amine is FC(F)(F)c1ccnc(NC2CCCNCC2)c1.
What is the InChIKey of N-[4-(trifluoromethyl)-2-pyridinyl]azepan-4-amine?
The InChIKey is ACRLDNXYMUEQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3/c13-12(14,15)9-3-7-17-11(8-9)18-10-2-1-5-16-6-4-10/h3,7-8,10,16H,1-2,4-6H2,(H,17,18).
What are the key properties of N-[4-(trifluoromethyl)-2-pyridinyl]azepan-4-amine?
N-[4-(trifluoromethyl)-2-pyridinyl]azepan-4-amine has a molecular weight of 259.27 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethyl)-2-pyridinyl]azepan-4-amine is sourced from PubChem (CID 107173809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).