N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine

C31H26F9N3 — CID 86651090

IUPACN-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine
SMILESFc1ccc(-c2c(F)cccc2C(F)(F)F)cn1.Fc1cccc(C(F)(F)F)c1-c1ccc(NCC2CCCCC2)nc1
InChIInChI=1S/C19H20F4N2.C12H6F5N/c20-16-8-4-7-15(19(21,22)23)18(16)14-9-10-17(25-12-14)24-11-13-5-2-1-3-6-13;13-9-3-1-2-8(12(15,16)17)11(9)7-4-5-10(14)18-6-7/h4,7-10,12-13H,1-3,5-6,11H2,(H,24,25);1-6H
InChIKeyXSOHABSZAJSHOM-UHFFFAOYSA-N
MW611.55 g/mol
LogP9.94
Rot. Bonds5

About N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine

N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine (PubChem CID 86651090) has the molecular formula C31H26F9N3 and a molecular weight of 611.55 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine
PubChem CID86651090
Molecular FormulaC31H26F9N3
Molecular Weight611.55 g/mol
Exact Mass611.20
IUPAC NameN-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine
SMILESFc1ccc(-c2c(F)cccc2C(F)(F)F)cn1.Fc1cccc(C(F)(F)F)c1-c1ccc(NCC2CCCCC2)nc1
InChIInChI=1S/C19H20F4N2.C12H6F5N/c20-16-8-4-7-15(19(21,22)23)18(16)14-9-10-17(25-12-14)24-11-13-5-2-1-3-6-13;13-9-3-1-2-8(12(15,16)17)11(9)7-4-5-10(14)18-6-7/h4,7-10,12-13H,1-3,5-6,11H2,(H,24,25);1-6H
InChIKeyXSOHABSZAJSHOM-UHFFFAOYSA-N
XLogP9.94
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.55
LogP ≤ 59.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine (CID 86651090) is N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine is Fc1ccc(-c2c(F)cccc2C(F)(F)F)cn1.Fc1cccc(C(F)(F)F)c1-c1ccc(NCC2CCCCC2)nc1.
What is the InChIKey of N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine?
The InChIKey is XSOHABSZAJSHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N2.C12H6F5N/c20-16-8-4-7-15(19(21,22)23)18(16)14-9-10-17(25-12-14)24-11-13-5-2-1-3-6-13;13-9-3-1-2-8(12(15,16)17)11(9)7-4-5-10(14)18-6-7/h4,7-10,12-13H,1-3,5-6,11H2,(H,24,25);1-6H.
What are the key properties of N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine?
N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine has a molecular weight of 611.55 g/mol, XLogP of 9.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 86651090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).