1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane

C12H12ClF5N2 — CID 146525859

IUPAC1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane
SMILESFC1(F)CCCN(c2ccc(C(F)(F)F)c(Cl)n2)CC1
InChIInChI=1S/C12H12ClF5N2/c13-10-8(12(16,17)18)2-3-9(19-10)20-6-1-4-11(14,15)5-7-20/h2-3H,1,4-7H2
InChIKeyNADNKXVLIJBLDC-UHFFFAOYSA-N
MW314.69 g/mol
LogP4.38
Rot. Bonds1

About 1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane

1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane (PubChem CID 146525859) has the molecular formula C12H12ClF5N2 and a molecular weight of 314.69 g/mol. Its IUPAC name is 1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane.

Molecular Properties

Compound Name1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane
PubChem CID146525859
Molecular FormulaC12H12ClF5N2
Molecular Weight314.69 g/mol
Exact Mass314.06
IUPAC Name1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane
SMILESFC1(F)CCCN(c2ccc(C(F)(F)F)c(Cl)n2)CC1
InChIInChI=1S/C12H12ClF5N2/c13-10-8(12(16,17)18)2-3-9(19-10)20-6-1-4-11(14,15)5-7-20/h2-3H,1,4-7H2
InChIKeyNADNKXVLIJBLDC-UHFFFAOYSA-N
XLogP4.38
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.69
LogP ≤ 54.38
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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Related Compounds

Org 12962
CID 9796408
6-Chloro-5-(trifluoromethyl)pyridin-2-amine
CID 13064153
1-[5-(Trifluoromethyl)pyridin-2-yl]azepane
CID 829500
1-(6-Chloro-5-(trifluoromethyl)pyridin-2-YL)piperazine hydrochloride
CID 9796407
1-[4-(Trifluoromethyl)-2-pyridinyl]azepane
CID 72112196
3-(6-Chloro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
CID 134790240
1-[3,4,6-Trichloro-5-(trifluoromethyl)pyridin-2-yl]azepane
CID 534561
6-Chloro-3-(trifluoromethyl)pyridin-2-amine
CID 13064152
1-[3-(Trifluoromethyl)pyridin-2-yl]hexahydroazepine
CID 129320585
2-Chloro-6-(pyrrolidin-1-yl)pyridine
CID 4244792
6-chloro-N-cyclopropyl-5-(trifluoromethyl)pyridin-2-amine
CID 15698220
6-chloro-N-cyclopropyl-3-(trifluoromethyl)pyridin-2-amine
CID 15698221

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane?
The IUPAC name of 1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane (CID 146525859) is 1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane.
What is the SMILES notation for 1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane?
The canonical SMILES for 1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane is FC1(F)CCCN(c2ccc(C(F)(F)F)c(Cl)n2)CC1.
What is the InChIKey of 1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane?
The InChIKey is NADNKXVLIJBLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF5N2/c13-10-8(12(16,17)18)2-3-9(19-10)20-6-1-4-11(14,15)5-7-20/h2-3H,1,4-7H2.
What are the key properties of 1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane?
1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane has a molecular weight of 314.69 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane is sourced from PubChem (CID 146525859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).