N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]hexan-1-amine

C22H26F6N2 — CID 155055027

IUPACN-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]hexan-1-amine
SMILESCCCCCCNCC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1
InChIInChI=1S/C22H26F6N2/c1-3-4-5-6-11-29-14-15(2)17-12-19(30-20(13-17)22(26,27)28)16-7-9-18(10-8-16)21(23,24)25/h7-10,12-13,15,29H,3-6,11,14H2,1-2H3
InChIKeyNSHLXCSBCVAKOP-UHFFFAOYSA-N
MW432.45 g/mol
LogP7.06
Rot. Bonds9

About N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]hexan-1-amine

N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]hexan-1-amine (PubChem CID 155055027) has the molecular formula C22H26F6N2 and a molecular weight of 432.45 g/mol. Its IUPAC name is N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]hexan-1-amine.

Molecular Properties

Compound NameN-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]hexan-1-amine
PubChem CID155055027
Molecular FormulaC22H26F6N2
Molecular Weight432.45 g/mol
Exact Mass432.20
IUPAC NameN-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]hexan-1-amine
SMILESCCCCCCNCC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1
InChIInChI=1S/C22H26F6N2/c1-3-4-5-6-11-29-14-15(2)17-12-19(30-20(13-17)22(26,27)28)16-7-9-18(10-8-16)21(23,24)25/h7-10,12-13,15,29H,3-6,11,14H2,1-2H3
InChIKeyNSHLXCSBCVAKOP-UHFFFAOYSA-N
XLogP7.06
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]hexan-1-amine?
The IUPAC name of N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]hexan-1-amine (CID 155055027) is N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]hexan-1-amine.
What is the SMILES notation for N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]hexan-1-amine?
The canonical SMILES for N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]hexan-1-amine is CCCCCCNCC(C)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]hexan-1-amine?
The InChIKey is NSHLXCSBCVAKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6N2/c1-3-4-5-6-11-29-14-15(2)17-12-19(30-20(13-17)22(26,27)28)16-7-9-18(10-8-16)21(23,24)25/h7-10,12-13,15,29H,3-6,11,14H2,1-2H3.
What are the key properties of N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]hexan-1-amine?
N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]hexan-1-amine has a molecular weight of 432.45 g/mol, XLogP of 7.06, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]hexan-1-amine is sourced from PubChem (CID 155055027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).