1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylazepane

C15H20ClF3N2 — CID 102715943

IUPAC1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylazepane
SMILESCC(C)C1CCCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1
InChIInChI=1S/C15H20ClF3N2/c1-10(2)11-4-3-6-21(7-5-11)14-9-12(15(17,18)19)8-13(16)20-14/h8-11H,3-7H2,1-2H3
InChIKeyFJQAXASZXZKFHV-UHFFFAOYSA-N
MW320.79 g/mol
LogP5.02
Rot. Bonds2

About 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylazepane

1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylazepane (PubChem CID 102715943) has the molecular formula C15H20ClF3N2 and a molecular weight of 320.79 g/mol. Its IUPAC name is 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylazepane.

Molecular Properties

Compound Name1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylazepane
PubChem CID102715943
Molecular FormulaC15H20ClF3N2
Molecular Weight320.79 g/mol
Exact Mass320.13
IUPAC Name1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylazepane
SMILESCC(C)C1CCCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1
InChIInChI=1S/C15H20ClF3N2/c1-10(2)11-4-3-6-21(7-5-11)14-9-12(15(17,18)19)8-13(16)20-14/h8-11H,3-7H2,1-2H3
InChIKeyFJQAXASZXZKFHV-UHFFFAOYSA-N
XLogP5.02
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.79
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylazepane?
The IUPAC name of 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylazepane (CID 102715943) is 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylazepane.
What is the SMILES notation for 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylazepane?
The canonical SMILES for 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylazepane is CC(C)C1CCCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1.
What is the InChIKey of 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylazepane?
The InChIKey is FJQAXASZXZKFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF3N2/c1-10(2)11-4-3-6-21(7-5-11)14-9-12(15(17,18)19)8-13(16)20-14/h8-11H,3-7H2,1-2H3.
What are the key properties of 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylazepane?
1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylazepane has a molecular weight of 320.79 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylazepane is sourced from PubChem (CID 102715943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).