7-bromo-6-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane

C8H7BrClF6N — CID 609410

IUPAC7-bromo-6-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)C1(C(F)(F)F)NC2C(Cl)CC1C2Br
InChIInChI=1S/C8H7BrClF6N/c9-4-2-1-3(10)5(4)17-6(2,7(11,12)13)8(14,15)16/h2-5,17H,1H2
InChIKeyJSDWVKURFFDIKI-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.21
Rot. Bonds

About 7-bromo-6-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane

7-bromo-6-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane (PubChem CID 609410) has the molecular formula C8H7BrClF6N and a molecular weight of 346.50 g/mol. Its IUPAC name is 7-bromo-6-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name7-bromo-6-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane
PubChem CID609410
Molecular FormulaC8H7BrClF6N
Molecular Weight346.50 g/mol
Exact Mass344.94
IUPAC Name7-bromo-6-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)C1(C(F)(F)F)NC2C(Cl)CC1C2Br
InChIInChI=1S/C8H7BrClF6N/c9-4-2-1-3(10)5(4)17-6(2,7(11,12)13)8(14,15)16/h2-5,17H,1H2
InChIKeyJSDWVKURFFDIKI-UHFFFAOYSA-N
XLogP3.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol
CID 11878561
(1S,4R,6R,7S)-7-chloro-6-ethoxy-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane
CID 7106910
[(1S,4S,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] nitrate
CID 50937760
[(1S,4R,5S,6S)-5-bromo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate
CID 98063198
[(1S,4R,6S,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] nitrate
CID 124772912
2-[[(1R,4R,6R,7R)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol
CID 11891655
2-[[7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl]oxy]ethanol
CID 4243570
(1S,2S,4S,5S)-1,2,4,5-tetrachlorocyclohexane
CID 91753323
[(1S,4R,5S,6S)-5-iodo-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-yl] acetate
CID 98063243
3,3-bis(trifluoromethyl)aziridine-2-carbonitrile
CID 584396
4-bromo-2,6-dichlorocyclohexan-1-ol
CID 44558065
6-chloro-4,5-difluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazole
CID 170906321

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 7-bromo-6-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane (CID 609410) is 7-bromo-6-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 7-bromo-6-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 7-bromo-6-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane is FC(F)(F)C1(C(F)(F)F)NC2C(Cl)CC1C2Br.
What is the InChIKey of 7-bromo-6-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is JSDWVKURFFDIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClF6N/c9-4-2-1-3(10)5(4)17-6(2,7(11,12)13)8(14,15)16/h2-5,17H,1H2.
What are the key properties of 7-bromo-6-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane?
7-bromo-6-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 346.50 g/mol, XLogP of 3.21, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 609410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).